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

C11H11F2NO3 — CID 42255214

IUPAC(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-2-9(11(16)17)14-10(15)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyTWKJJQISGBVKDP-VIFPVBQESA-N
MW243.21 g/mol
LogP1.56
Rot. Bonds4

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

(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid (PubChem CID 42255214) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
PubChem CID42255214
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-2-9(11(16)17)14-10(15)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyTWKJJQISGBVKDP-VIFPVBQESA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid (CID 42255214) is (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid is CC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid?
The InChIKey is TWKJJQISGBVKDP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-2-9(11(16)17)14-10(15)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid?
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.56, 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]butanoic acid is sourced from PubChem (CID 42255214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).