5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid

C15H21NO3S — CID 82854309

IUPAC5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCc1ccccc1SCC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C15H21NO3S/c1-11-6-3-4-8-13(11)20-10-14(17)16-12(2)7-5-9-15(18)19/h3-4,6,8,12H,5,7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyANLDOXXHEMNMPR-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.85
Rot. Bonds8

About 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid

5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 82854309) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID82854309
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCc1ccccc1SCC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C15H21NO3S/c1-11-6-3-4-8-13(11)20-10-14(17)16-12(2)7-5-9-15(18)19/h3-4,6,8,12H,5,7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyANLDOXXHEMNMPR-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712
5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
5-[(3-amino-3-phenylpropanoyl)amino]hexanoic acid
CID 82846293
N-[(2S)-1-hydroxybutan-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 93032378
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9218856
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
dimethyl-[(2R)-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]-2-phenylethyl]azanium
CID 8937080
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]hexanoic acid
CID 82845745
5-[[2-[2-(aminomethyl)phenyl]acetyl]amino]hexanoic acid
CID 82845827
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79147255

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid (CID 82854309) is 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid is Cc1ccccc1SCC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is ANLDOXXHEMNMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-6-3-4-8-13(11)20-10-14(17)16-12(2)7-5-9-15(18)19/h3-4,6,8,12H,5,7,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 82854309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).