(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H17ClN2O3 — CID 61143282

IUPAC(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)10(11(17)18)16-12(19)15-9-6-4-5-8(14)7-9/h4-7,10H,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyZYOQKFUMILLVGD-SNVBAGLBSA-N
MW284.74 g/mol
LogP2.96
Rot. Bonds3

About (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61143282) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61143282
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)10(11(17)18)16-12(19)15-9-6-4-5-8(14)7-9/h4-7,10H,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyZYOQKFUMILLVGD-SNVBAGLBSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61339526
1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
CID 96504157
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107622421
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61143282) is (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is ZYOQKFUMILLVGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,3)10(11(17)18)16-12(19)15-9-6-4-5-8(14)7-9/h4-7,10H,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).