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

C14H17F2NO3S — CID 107563664

IUPAC(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-2-3-12(14(19)20)17-13(18)6-7-21-9-4-5-10(15)11(16)8-9/h4-5,8,12H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyHTNRBRCBSPJCQG-GFCCVEGCSA-N
MW317.36 g/mol
LogP2.82
Rot. Bonds8

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

(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid (PubChem CID 107563664) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
PubChem CID107563664
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-2-3-12(14(19)20)17-13(18)6-7-21-9-4-5-10(15)11(16)8-9/h4-5,8,12H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyHTNRBRCBSPJCQG-GFCCVEGCSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43631087
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid (CID 107563664) is (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid is CCC[C@@H](NC(=O)CCSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid?
The InChIKey is HTNRBRCBSPJCQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-2-3-12(14(19)20)17-13(18)6-7-21-9-4-5-10(15)11(16)8-9/h4-5,8,12H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid?
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid is sourced from PubChem (CID 107563664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).