2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid

C13H16ClNO3 — CID 82134375

IUPAC2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(=O)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-8(2)15-12(16)7-11(13(17)18)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySTQNLPVKFORYFC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid

2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid (PubChem CID 82134375) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
PubChem CID82134375
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(=O)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-8(2)15-12(16)7-11(13(17)18)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySTQNLPVKFORYFC-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-methylidenehexanoic acid
CID 79440388
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
3-[1-(4-chlorophenyl)propylamino]-N-propan-2-ylpropanamide
CID 112684495
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid (CID 82134375) is 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid is CC(C)NC(=O)CC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid?
The InChIKey is STQNLPVKFORYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(2)15-12(16)7-11(13(17)18)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid?
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 82134375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).