(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid

C16H16ClN3O3 — CID 945429

IUPAC(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(O)C[C@@H](NCc1cccnc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-16(23)14(8-15(21)22)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,23)(H,21,22)/t14-/m1/s1
InChIKeyFNCOSULZIIHAIG-CQSZACIVSA-N
MW333.78 g/mol
LogP2.31
Rot. Bonds7

About (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid

(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 945429) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID945429
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(O)C[C@@H](NCc1cccnc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-16(23)14(8-15(21)22)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,23)(H,21,22)/t14-/m1/s1
InChIKeyFNCOSULZIIHAIG-CQSZACIVSA-N
XLogP2.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic 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

4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
CID 951097
N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348871
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
N-(4-acetamidophenyl)-2-(4-chlorophenyl)-3-pyridin-3-ylpropanamide
CID 110296801
N,4-dimethyl-2-(pyridin-3-ylmethylamino)pentanamide
CID 43750569
2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)-2-(pyridin-3-ylmethylamino)acetamide
CID 56932488
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
N-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 10685889
5-[(4-chlorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109190073

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid (CID 945429) is (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid is O=C(O)C[C@@H](NCc1cccnc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is FNCOSULZIIHAIG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-16(23)14(8-15(21)22)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,23)(H,21,22)/t14-/m1/s1.
What are the key properties of (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid?
(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 333.78 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 945429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).