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

C12H14ClFN2O3 — CID 941784

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-6(2)10(11(17)18)16-12(19)15-7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyDNMCNYBZHYACME-JTQLQIEISA-N
MW288.71 g/mol
LogP2.71
Rot. Bonds4

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

(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 941784) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID941784
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-6(2)10(11(17)18)16-12(19)15-7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyDNMCNYBZHYACME-JTQLQIEISA-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

1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61196314
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 941784) is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DNMCNYBZHYACME-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-6(2)10(11(17)18)16-12(19)15-7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(3-chloro-4-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 (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 941784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).