disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate

C11H10N2Na2O6 — CID 54728401

IUPACdisodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate
SMILESN[C@@H](CC(=O)[O-])C(=O)Nc1ccc([O-])c(C(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C11H12N2O6.2Na/c12-7(4-9(15)16)10(17)13-5-1-2-8(14)6(3-5)11(18)19;;/h1-3,7,14H,4,12H2,(H,13,17)(H,15,16)(H,18,19);;/q;2*+1/p-2/t7-;;/m0../s1
InChIKeyPFAZDBHFXYJTOQ-KLXURFKVSA-L
MW312.19 g/mol
LogP-8.13
Rot. Bonds5

About disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate

disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate (PubChem CID 54728401) has the molecular formula C11H10N2Na2O6 and a molecular weight of 312.19 g/mol. Its IUPAC name is disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate.

Molecular Properties

Compound Namedisodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate
PubChem CID54728401
Molecular FormulaC11H10N2Na2O6
Molecular Weight312.19 g/mol
Exact Mass312.03
IUPAC Namedisodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate
SMILESN[C@@H](CC(=O)[O-])C(=O)Nc1ccc([O-])c(C(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C11H12N2O6.2Na/c12-7(4-9(15)16)10(17)13-5-1-2-8(14)6(3-5)11(18)19;;/h1-3,7,14H,4,12H2,(H,13,17)(H,15,16)(H,18,19);;/q;2*+1/p-2/t7-;;/m0../s1
InChIKeyPFAZDBHFXYJTOQ-KLXURFKVSA-L
XLogP-8.13
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 5-8.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
CID 61159275
5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
2-carboxy-4-[[(2R)-2-phenoxypropanoyl]amino]phenolate
CID 54711881
potassium 4-[[(2S)-2-amino-3-carboxypropanoyl]amino]benzoate
CID 70303012
4-[[(2S)-2-aminohexanoyl]amino]-2-hydroxybenzoic acid
CID 107144725
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
4-[[(2R)-2-aminopentanoyl]amino]-2-methoxybenzoic acid
CID 107570971

Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate?
The IUPAC name of disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate (CID 54728401) is disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate.
What is the SMILES notation for disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate?
The canonical SMILES for disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate is N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([O-])c(C(=O)O)c1.[Na+].[Na+].
What is the InChIKey of disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate?
The InChIKey is PFAZDBHFXYJTOQ-KLXURFKVSA-L. The full InChI is InChI=1S/C11H12N2O6.2Na/c12-7(4-9(15)16)10(17)13-5-1-2-8(14)6(3-5)11(18)19;;/h1-3,7,14H,4,12H2,(H,13,17)(H,15,16)(H,18,19);;/q;2*+1/p-2/t7-;;/m0../s1.
What are the key properties of disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate?
disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate has a molecular weight of 312.19 g/mol, XLogP of -8.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S)-3-amino-4-(3-carboxy-4-oxidoanilino)-4-oxobutanoate is sourced from PubChem (CID 54728401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).