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

C10H9F2NO3 — CID 42254634

IUPAC(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H9F2NO3/c1-5(10(15)16)13-9(14)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyQSCIZEKYPQCPDB-YFKPBYRVSA-N
MW229.18 g/mol
LogP1.17
Rot. Bonds3

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

(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid (PubChem CID 42254634) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
PubChem CID42254634
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H9F2NO3/c1-5(10(15)16)13-9(14)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyQSCIZEKYPQCPDB-YFKPBYRVSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-(3-oxobutan-2-yl)benzamide
CID 64996859
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
N-(1-cyanoethyl)-3,4-difluorobenzamide
CID 61119063
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid (CID 42254634) is (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid is C[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid?
The InChIKey is QSCIZEKYPQCPDB-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-5(10(15)16)13-9(14)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid?
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid has a molecular weight of 229.18 g/mol, XLogP of 1.17, 3 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]propanoic acid is sourced from PubChem (CID 42254634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).