(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid

C15H19F2NO3 — CID 107144250

IUPAC(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H19F2NO3/c1-2-3-4-13(15(20)21)18-14(19)8-6-10-5-7-11(16)12(17)9-10/h5,7,9,13H,2-4,6,8H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyDKDOCIJIILJMRV-ZDUSSCGKSA-N
MW299.32 g/mol
LogP2.66
Rot. Bonds8

About (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid

(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid (PubChem CID 107144250) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
PubChem CID107144250
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C15H19F2NO3/c1-2-3-4-13(15(20)21)18-14(19)8-6-10-5-7-11(16)12(17)9-10/h5,7,9,13H,2-4,6,8H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyDKDOCIJIILJMRV-ZDUSSCGKSA-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

2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
CID 107144182
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
CID 155171207
3-(3,4-difluorophenyl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43427720
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782223
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid (CID 107144250) is (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid?
The InChIKey is DKDOCIJIILJMRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-2-3-4-13(15(20)21)18-14(19)8-6-10-5-7-11(16)12(17)9-10/h5,7,9,13H,2-4,6,8H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid?
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic 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 (2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 107144250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).