(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14ClFN2O3 — CID 79009986

IUPAC(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-3-7(13)5-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyCBXOLTUQMARKDA-SNVBAGLBSA-N
MW288.71 g/mol
LogP2.71
Rot. Bonds4

About (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 79009986) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID79009986
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-3-7(13)5-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyCBXOLTUQMARKDA-SNVBAGLBSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 79009986) is (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Nc1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is CBXOLTUQMARKDA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-3-7(13)5-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79009986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).