(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid

C13H15F2NO3 — CID 91645243

IUPAC(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(13(18)19)16-12(17)4-2-3-9-5-6-10(14)11(15)7-9/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyMAFYWKFXHKPZOG-MRVPVSSYSA-N
MW271.26 g/mol
LogP1.88
Rot. Bonds6

About (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid

(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid (PubChem CID 91645243) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
PubChem CID91645243
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
SMILESC[C@@H](NC(=O)CCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-8(13(18)19)16-12(17)4-2-3-9-5-6-10(14)11(15)7-9/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1
InChIKeyMAFYWKFXHKPZOG-MRVPVSSYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
(2R)-2-[4-(9H-fluoren-3-yl)butanoylamino]propanoic acid
CID 119370153
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247057
3-(3,4-difluorophenyl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43427720
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782223
5-(3,4-difluorophenyl)-N'-methylpentanehydrazide
CID 116846626
5-(3,4-difluorophenyl)pentanehydrazide
CID 116843725
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid (CID 91645243) is (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid is C[C@@H](NC(=O)CCCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid?
The InChIKey is MAFYWKFXHKPZOG-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(13(18)19)16-12(17)4-2-3-9-5-6-10(14)11(15)7-9/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid?
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 91645243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).