105089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 7 18 7 6 8 12 5 13 14 6 7 9 10 11 15 16 17 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 9 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5.135 4.269 2.5369 2.5369 3.403 3.403 4.269 2.5369 3.403 3.615 4.0135 2 2 2.5369 1.9169 2.5369 3.1569 5.672 0.5 2 -1 1 0.5 -0.5 1 -2 1.12 -1.0826 -0.3923 -0.69 0.69 1.62 -2 -2.62 -2 0.81 6 5 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004020802C002000800009008000000000000000000818800000240080000001440000210000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(methylamino)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(methylamino)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-(methylamino)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(methylamino)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-(methylamino)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(methylamino)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJVHVMNGOZXSOZ-VKHMYHEASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.074227566 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H10N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.074227566 8 1 1 0 0 0 0 0 1 -1