85314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 11 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 11 19 10 10 11 8 17 18 8 9 12 13 10 14 11 15 16 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 8 6 7 10 14 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.3301 2 5.4641 4.5981 3.732 2.866 3.732 3.732 2.866 4.5981 2.866 3.9441 4.3426 3.732 2.654 2.2554 2.3291 2.866 2 1.56 -1.94 1.06 2.56 -1.94 1.56 0.06 1.06 -0.44 1.56 -1.44 -0.5226 0.1677 1.68 0.1426 -0.5477 1.25 2.18 -2.56 6 8 6 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623820000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004000800400200080000900800000000000000000081800000020012008000004000041000000000AC26000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S)-2-amino-5-hydroxy-5-oxo-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S)-2-amino-5-hydroxy-5-oxopentanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2<I>S</I>)-2-amino-5-hydroxy-5-oxopentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S)-2-amino-5-hydroxy-5-oxopentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2S)-2-amino-5-hydroxy-5-keto-valerate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LPUQAYUQRXPFSQ-DFWYDOINSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.03510202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H8NNaO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)O)C(C(=O)[O-])N.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)O)[C@@H](C(=O)[O-])N.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.03510202 11 1 1 0 0 0 0 0 2 -1