(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid

C13H18N2O5 — CID 7591201

IUPAC(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](O)CN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-3-2-4-10(17)5-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyPRQGGXQGNROMAO-KCJUWKMLSA-N
MW282.30 g/mol
LogP0.14
Rot. Bonds7

About (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid

(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 7591201) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
PubChem CID7591201
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](O)CN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-3-2-4-10(17)5-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1
InChIKeyPRQGGXQGNROMAO-KCJUWKMLSA-N
XLogP0.14
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591647
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
CID 27325397
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
2-(butan-2-ylamino)-N-(3-hydroxyphenyl)acetamide
CID 61166125
2-(dimethylamino)-N-(3-hydroxyphenyl)acetamide
CID 103846180
(2R)-2-hydroxy-N-(3-hydroxyphenyl)propanamide
CID 130735484
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 7591201) is (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid is C[C@@H](O)CN[C@@H](CC(=O)Nc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is PRQGGXQGNROMAO-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-3-2-4-10(17)5-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7591201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).