71305064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 17 17 17 18 18 19 19 19 20 21 21 22 22 23 24 24 24 13 38 15 16 18 45 22 48 20 23 12 16 28 15 19 32 14 20 36 21 46 47 13 15 25 17 26 16 18 27 29 30 31 33 34 22 23 35 21 24 37 39 40 41 42 43 44 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 8 13 15 25 1 1 13 1 12 17 26 1 1 14 10 18 16 27 2 1 19 9 22 23 35 1 1 21 11 24 20 37 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7.7331 9.4651 6.8671 5.135 12.0632 4.269 12.9292 7.7331 10.3312 5.135 2.5369 8.5991 8.5991 6.001 9.4651 6.8671 9.4651 6.001 11.1972 4.269 3.403 11.1972 12.0632 3.403 8.5991 8.5991 5.4641 7.7331 9.1551 10.0021 9.7751 10.3312 6.6116 6.2131 10.6603 5.135 3.403 7.7331 10.9851 10.5866 12.0632 2.783 3.403 4.023 5.135 2 2.5369 12.0632 -1.75 1.25 -1.25 1.75 1.75 1.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 -1.25 0.25 0.25 -0.25 -1.75 1.25 0.25 0.25 -0.25 1.25 -0.25 -1.25 0.37 -1.87 0.56 0.87 -2.2869 -2.06 -1.2131 -0.87 1.1423 1.8326 0.56 -0.87 0.37 -2.37 1.8326 1.1423 -0.87 -1.25 -1.87 -1.25 2.37 -0.06 0.87 2.37 6 5 5 5 6 12 13 14 19 21 8 1 10 9 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B800000000000000000000000000000000000000000000000000000000000000001E0010080000083CE18006020002C002000800091090000000000000000000818800000250140080201440000236009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-N-[(1S)-1-formyl-2-hydroxy-ethyl]-3-hydroxy-butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-<I>N</I>-[(2<I>S</I>)-1-hydroxy-3-oxopropan-2-yl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-N-[(2S)-1-oxidanyl-3-oxidanylidene-propan-2-yl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-N-[(1S)-1-formyl-2-hydroxy-ethyl]-3-hydroxy-butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H24N4O7/c1-6(14)11(22)16-9(5-20)12(23)17-10(7(2)21)13(24)15-8(3-18)4-19/h3,6-10,19-21H,4-5,14H2,1-2H3,(H,15,24)(H,16,22)(H,17,23)/t6-,7+,8+,9-,10-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AKKWBNNCCVKZTP-MBXMOIHESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.16449912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H24N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(=O)NC(CO)C=O)NC(=O)C(CO)NC(=O)C(C)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]([C@@H](C(=O)N[C@@H](CO)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.16449912 24 5 5 0 0 0 0 0 1 -1