(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid

C13H15F2NO3 — CID 97324559

IUPAC(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)CCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(13(18)19)7-16-11(17)6-5-9-3-2-4-10(14)12(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyBMHMXJDCINBVLA-QMMMGPOBSA-N
MW271.26 g/mol
LogP1.73
Rot. Bonds6

About (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid

(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid (PubChem CID 97324559) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
PubChem CID97324559
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)CCc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(13(18)19)7-16-11(17)6-5-9-3-2-4-10(14)12(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyBMHMXJDCINBVLA-QMMMGPOBSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-2-methylpropyl)-3-(2,3-difluorophenyl)propanamide;hydrochloride
CID 119996136
(2S)-2-[3-(2,3-difluorophenyl)propanoylamino]propanoic acid
CID 119238181
3-[4-[3-(2,3-difluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541021
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-(2-fluorophenyl)-N-(2-hydroxypropyl)propanamide
CID 110886726
3-(2-fluorophenyl)-N-[(2S)-2-phenylpropyl]propanamide
CID 94107192
3-(2,3-difluorophenyl)-N-(2-hydroxy-2,3-dimethylpentyl)propanamide
CID 111446592
3-(2,3-difluorophenyl)-N-(2-ethyl-2-hydroxybutyl)propanamide
CID 111463317
N-(1-amino-4-methylpentan-2-yl)-3-(2,3-difluorophenyl)propanamide
CID 119585666
2-(2,3-difluorophenyl)-N-[2-methyl-3-(methylamino)propyl]acetamide
CID 81486845
3-(2-fluorophenyl)-N-[2-(4-fluorophenyl)propyl]propanamide
CID 110279623
1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544257

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid (CID 97324559) is (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid is C[C@@H](CNC(=O)CCc1cccc(F)c1F)C(=O)O.
What is the InChIKey of (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid?
The InChIKey is BMHMXJDCINBVLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(13(18)19)7-16-11(17)6-5-9-3-2-4-10(14)12(9)15/h2-4,8H,5-7H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid?
(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 97324559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).