2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid

C15H21NO4S — CID 43630659

IUPAC2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CSc1ccc(OCC)cc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-5-13(15(18)19)16-14(17)10-21-12-8-6-11(7-9-12)20-4-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQMRWEFLYZGXSSO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.55
Rot. Bonds9

About 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid

2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid (PubChem CID 43630659) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
PubChem CID43630659
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)CSc1ccc(OCC)cc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-5-13(15(18)19)16-14(17)10-21-12-8-6-11(7-9-12)20-4-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQMRWEFLYZGXSSO-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
CID 9428591
3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62674964
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
CID 107834893
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 28954114
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
2-(4-ethoxyphenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 134028864
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9429409
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid (CID 43630659) is 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid is CCCC(NC(=O)CSc1ccc(OCC)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
The InChIKey is QMRWEFLYZGXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-5-13(15(18)19)16-14(17)10-21-12-8-6-11(7-9-12)20-4-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid?
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid is sourced from PubChem (CID 43630659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).