(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid

C15H20FNO3S — CID 107143886

IUPAC(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-2-3-4-13(15(19)20)17-14(18)9-10-21-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyFYRPHOGFYHBRFJ-ZDUSSCGKSA-N
MW313.39 g/mol
LogP3.07
Rot. Bonds9

About (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid

(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid (PubChem CID 107143886) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
PubChem CID107143886
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-2-3-4-13(15(19)20)17-14(18)9-10-21-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyFYRPHOGFYHBRFJ-ZDUSSCGKSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
3-(4-fluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920317
ethyl (2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 94194015
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
3-(4-fluorophenyl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94811265
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid (CID 107143886) is (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
The InChIKey is FYRPHOGFYHBRFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-2-3-4-13(15(19)20)17-14(18)9-10-21-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid?
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid is sourced from PubChem (CID 107143886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).