112072 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 8 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 13 14 14 14 15 16 16 16 17 17 11 31 11 12 8 12 21 10 15 16 13 15 17 32 33 9 11 18 10 19 20 13 14 22 17 23 24 25 26 27 28 29 30 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 4 9 11 18 1 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 6.265 7.9592 5.3139 5.8492 9.3034 9.8034 2.4608 6.8002 7.5434 8.4944 7.0081 5.106 8.8034 4.155 10.1124 9.3034 3.4118 6.6713 7.0548 7.8344 5.7202 8.439 3.6664 4.446 10.7021 8.6834 9.3034 9.9234 3.9004 3.1207 6.3939 2 2.3318 1.4944 1.1342 1.1853 -0.4619 -1.1008 0.438 0.2583 -0.1529 -0.822 -0.513 0.8252 0.2072 0.438 -0.1018 -0.513 -2.1008 0.5673 -0.7594 -1.2038 -1.3695 -1.0684 0.9396 -0.4835 -0.6492 -0.7046 -2.1008 -2.7208 -2.1008 0.949 1.1147 2.1008 0.6732 -0.3482 8 8 8 8 6 8 5 5 6 6 8 10 10 15 13 15 4 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 285 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B000000000000000000000000000000160000000000000000000000000018000001E00100800000828C196042F9817CC1200A80115F77C0000802D3112A0015081B8700882681A40D9219440000C9602D04020BC11020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(3-amino-1-oxopropyl)amino]-3-(3-methyl-4-imidazolyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYYIAHXIVFADCU-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.12224039 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1CC(C(=O)O)NC(=O)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.12224039 17 1 1 0 0 0 0 0 1 -1