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

C15H19F2NO3 — CID 82224521

IUPAC2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
SMILESCCCC(NC(=O)CCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H19F2NO3/c1-2-4-13(15(20)21)18-14(19)6-3-5-10-7-8-11(16)12(17)9-10/h7-9,13H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyASKHHPQIHQSRGE-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.66
Rot. Bonds8

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

2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid (PubChem CID 82224521) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
PubChem CID82224521
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
SMILESCCCC(NC(=O)CCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H19F2NO3/c1-2-4-13(15(20)21)18-14(19)6-3-5-10-7-8-11(16)12(17)9-10/h7-9,13H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyASKHHPQIHQSRGE-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
CID 155171207
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
(2S)-2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107564593
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid (CID 82224521) is 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid is CCCC(NC(=O)CCCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid?
The InChIKey is ASKHHPQIHQSRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-2-4-13(15(20)21)18-14(19)6-3-5-10-7-8-11(16)12(17)9-10/h7-9,13H,2-6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid?
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid is sourced from PubChem (CID 82224521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).