(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid

C12H13ClFNO3 — CID 81450781

IUPAC(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyDGMQSEYSNIGTQS-JTQLQIEISA-N
MW273.69 g/mol
LogP2.32
Rot. Bonds4

About (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81450781) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID81450781
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyDGMQSEYSNIGTQS-JTQLQIEISA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
3-chloro-N-(1-chloropropan-2-yl)-4-fluorobenzamide
CID 82879716
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
2-[[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-fluorobenzoyl]amino]-3-methylbutanoic acid
CID 70810951
(2R)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79011316
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid (CID 81450781) is (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is DGMQSEYSNIGTQS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-9(14)8(13)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81450781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).