4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid

C17H23NO3S — CID 88611504

IUPAC4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(CS)Cc2ccccc2)CC1
InChIInChI=1S/C17H23NO3S/c19-16(14(11-22)10-12-4-2-1-3-5-12)18-15-8-6-13(7-9-15)17(20)21/h1-5,13-15,22H,6-11H2,(H,18,19)(H,20,21)
InChIKeyDQCPZZQCXPWATM-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.53
Rot. Bonds6

About 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid

4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 88611504) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID88611504
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(CS)Cc2ccccc2)CC1
InChIInChI=1S/C17H23NO3S/c19-16(14(11-22)10-12-4-2-1-3-5-12)18-15-8-6-13(7-9-15)17(20)21/h1-5,13-15,22H,6-11H2,(H,18,19)(H,20,21)
InChIKeyDQCPZZQCXPWATM-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322850
4-[[(2R)-2-hydroxy-3-phenylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023942
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;hydrochloride
CID 119319374
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120687281
1-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclopentane-1-carboxylic acid
CID 15670224
4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611505
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
4-[[(2S)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024254
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 55030074
4-[[4-(2-methylpropyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 166193453

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid (CID 88611504) is 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C(CS)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is DQCPZZQCXPWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16(14(11-22)10-12-4-2-1-3-5-12)18-15-8-6-13(7-9-15)17(20)21/h1-5,13-15,22H,6-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88611504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).