6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid

C15H21NO3S — CID 43091712

IUPAC6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCc1ccccc1SCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H21NO3S/c1-12-7-4-5-8-13(12)20-11-14(17)16-10-6-2-3-9-15(18)19/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyNSJWAOOCCQXPHC-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.85
Rot. Bonds9

About 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid

6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 43091712) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID43091712
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCc1ccccc1SCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H21NO3S/c1-12-7-4-5-8-13(12)20-11-14(17)16-10-6-2-3-9-15(18)19/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyNSJWAOOCCQXPHC-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119430704
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
5-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 82854309
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618800

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid (CID 43091712) is 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid is Cc1ccccc1SCC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is NSJWAOOCCQXPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-7-4-5-8-13(12)20-11-14(17)16-10-6-2-3-9-15(18)19/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid?
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 43091712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).