(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid

C15H22N2O4 — CID 7591647

IUPAC(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C)cc(NC(=O)C[C@H](NC[C@H](C)O)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1
InChIKeyBZGICCVHTBOWJO-AAEUAGOBSA-N
MW294.35 g/mol
LogP1.06
Rot. Bonds7

About (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid

(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 7591647) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
PubChem CID7591647
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C)cc(NC(=O)C[C@H](NC[C@H](C)O)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1
InChIKeyBZGICCVHTBOWJO-AAEUAGOBSA-N
XLogP1.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-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

(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591201
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
1-(3,5-dimethylanilino)propan-2-ol
CID 60886004
3-hydroxy-N-(3-methylphenyl)butanamide
CID 16769880
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 7591647) is (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid is Cc1cc(C)cc(NC(=O)C[C@H](NC[C@H](C)O)C(=O)O)c1.
What is the InChIKey of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is BZGICCVHTBOWJO-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7591647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).