(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid

C11H11NO6 — CID 3043783

IUPAC(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O
InChIInChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyJMJWCANHASMNST-ZETCQYMHSA-N
MW253.21 g/mol
LogP0.05
Rot. Bonds5

About (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid

(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid (PubChem CID 3043783) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
PubChem CID3043783
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O
InChIInChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyJMJWCANHASMNST-ZETCQYMHSA-N
XLogP0.05
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid
CID 22866684
2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid
CID 135860177
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2S)-2-[(2-bromofuran-3-carbonyl)amino]butanedioic acid
CID 106851140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid (CID 3043783) is (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid?
The InChIKey is JMJWCANHASMNST-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid?
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid has a molecular weight of 253.21 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid is sourced from PubChem (CID 3043783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).