(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid

C12H13F2NO3 — CID 42255657

IUPAC(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyRKERKOYGZSYBPA-JTQLQIEISA-N
MW257.24 g/mol
LogP1.80
Rot. Bonds4

About (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 42255657) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID42255657
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyRKERKOYGZSYBPA-JTQLQIEISA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
3,4-difluoro-N-(3-oxobutan-2-yl)benzamide
CID 64996859
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 103804178
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid (CID 42255657) is (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is RKERKOYGZSYBPA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 42255657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).