(2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid

C11H11F2NO4 — CID 119943315

IUPAC(2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H11F2NO4/c1-5(11(16)17)14-10(15)8-6(12)3-4-7(13)9(8)18-2/h3-5H,1-2H3,(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyZTNPYPBBELUDEI-YFKPBYRVSA-N
MW259.21 g/mol
LogP1.18
Rot. Bonds4

About (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid

(2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid (PubChem CID 119943315) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid
PubChem CID119943315
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name(2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H11F2NO4/c1-5(11(16)17)14-10(15)8-6(12)3-4-7(13)9(8)18-2/h3-5H,1-2H3,(H,14,15)(H,16,17)/t5-/m0/s1
InChIKeyZTNPYPBBELUDEI-YFKPBYRVSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3,6-difluoro-2-methoxybenzoyl)amino]butan-2-yl]-3,6-difluoro-2-methoxybenzamide
CID 166210614
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
CID 119350764
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-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897
2-[(2-fluoro-6-methoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 65432052
2,6-difluoro-3-methyl-N-(3-oxobutan-2-yl)benzamide
CID 82814887
2-(3-fluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117328468
2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]propanoic acid
CID 82043387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid (CID 119943315) is (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid is COc1c(F)ccc(F)c1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid?
The InChIKey is ZTNPYPBBELUDEI-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-5(11(16)17)14-10(15)8-6(12)3-4-7(13)9(8)18-2/h3-5H,1-2H3,(H,14,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid?
(2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid has a molecular weight of 259.21 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,6-difluoro-2-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 119943315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).