(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid

C10H12N2O4 — CID 70293663

IUPAC(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccccc1O
InChIInChI=1S/C10H12N2O4/c11-6(5-9(14)15)10(16)12-7-3-1-2-4-8(7)13/h1-4,6,13H,5,11H2,(H,12,16)(H,14,15)/t6-/m0/s1
InChIKeyYUGLZOUTHHFHBN-LURJTMIESA-N
MW224.22 g/mol
LogP0.13
Rot. Bonds4

About (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid

(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 70293663) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
PubChem CID70293663
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1ccccc1O
InChIInChI=1S/C10H12N2O4/c11-6(5-9(14)15)10(16)12-7-3-1-2-4-8(7)13/h1-4,6,13H,5,11H2,(H,12,16)(H,14,15)/t6-/m0/s1
InChIKeyYUGLZOUTHHFHBN-LURJTMIESA-N
XLogP0.13
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
CID 64896269
3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
CID 64897220
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]acetic acid
CID 62536880
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
3-amino-4-oxo-4-(pyridin-2-ylamino)butanoic acid
CID 64895452
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 64896477
2-amino-N-(2-hydroxyphenyl)-5-methoxypentanamide
CID 81089431
3-(2-hydroxyanilino)-3-oxopropanoic acid
CID 69016240
2-[(2-hydroxyphenyl)carbamoylamino]acetic acid
CID 19894710
3-amino-4-(4-hydroxy-2-nitroanilino)-4-oxobutanoic acid
CID 64896844

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid (CID 70293663) is (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)Nc1ccccc1O.
What is the InChIKey of (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is YUGLZOUTHHFHBN-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N2O4/c11-6(5-9(14)15)10(16)12-7-3-1-2-4-8(7)13/h1-4,6,13H,5,11H2,(H,12,16)(H,14,15)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 70293663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).