(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H16ClFN2O3 — CID 107368711

IUPAC(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-7(14)4-8(15)6-9/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyMLKYQOINTYOFDQ-SNVBAGLBSA-N
MW302.73 g/mol
LogP3.10
Rot. Bonds3

About (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 107368711) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID107368711
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-7(14)4-8(15)6-9/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyMLKYQOINTYOFDQ-SNVBAGLBSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107368616
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
(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
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
2-(3-chloro-5-fluoroanilino)propanoic acid
CID 107363833
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 107368711) is (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is MLKYQOINTYOFDQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-5-7(14)4-8(15)6-9/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107368711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).