6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid

C15H21NO3S — CID 60942052

IUPAC6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
SMILESCSc1ccc(C(C)NC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-11(12-7-9-13(20-2)10-8-12)16-14(17)5-3-4-6-15(18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAQLHAYCLXUPNEO-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.23
Rot. Bonds8

About 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid

6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid (PubChem CID 60942052) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
PubChem CID60942052
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
SMILESCSc1ccc(C(C)NC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-11(12-7-9-13(20-2)10-8-12)16-14(17)5-3-4-6-15(18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAQLHAYCLXUPNEO-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660
5-[1-(4-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662109
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
5-[1-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 60662045
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285008
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-thiophen-3-ylpropanamide
CID 38917364
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid (CID 60942052) is 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid is CSc1ccc(C(C)NC(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid?
The InChIKey is AQLHAYCLXUPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(12-7-9-13(20-2)10-8-12)16-14(17)5-3-4-6-15(18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid?
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60942052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).