5326969 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 13 9 22 10 12 14 26 14 8 12 18 10 11 19 9 10 15 16 17 14 20 21 13 23 24 25 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 9 10 15 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 3.732 5.4641 2.866 8.9282 8.0622 3.732 6.3301 4.5981 4.5981 5.4641 7.1962 2.866 2 8.0622 4.5981 4.8101 5.2087 3.732 6.3301 7.5947 6.7976 3.732 2.31 1.4631 1.69 9.4651 -1.19 1.81 -0.69 0.81 -0.69 0.81 0.31 0.31 -0.69 0.81 0.81 0.31 0.81 0.31 0.93 -1.2726 -0.5823 1.43 -0.31 1.285 1.285 -1.81 1.3469 1.12 0.2731 0.5 6 8 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004820802C002040800019018000000000000000000818800000240000000201400000016009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2<I>R</I>)-2-acetamido-3-sulfanylpropanoyl]amino]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H12N2O4S/c1-4(10)9-5(3-14)7(13)8-2-6(11)12/h5,14H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XCJSVWUDPJQDTK-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.05177804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H12N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(CS)C(=O)NCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@@H](CS)C(=O)NCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.05177804 14 1 1 0 0 0 0 0 1 -1