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

C17H22INO3S — CID 88611505

IUPAC4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(I)(CS)Cc2ccccc2)CC1
InChIInChI=1S/C17H22INO3S/c18-17(11-23,10-12-4-2-1-3-5-12)16(22)19-14-8-6-13(7-9-14)15(20)21/h1-5,13-14,23H,6-11H2,(H,19,22)(H,20,21)
InChIKeyZXPMWSRBIHLPCZ-UHFFFAOYSA-N
MW447.34 g/mol
LogP3.09
Rot. Bonds6

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

4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 88611505) has the molecular formula C17H22INO3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID88611505
Molecular FormulaC17H22INO3S
Molecular Weight447.34 g/mol
Exact Mass447.04
IUPAC Name4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(I)(CS)Cc2ccccc2)CC1
InChIInChI=1S/C17H22INO3S/c18-17(11-23,10-12-4-2-1-3-5-12)16(22)19-14-8-6-13(7-9-14)15(20)21/h1-5,13-14,23H,6-11H2,(H,19,22)(H,20,21)
InChIKeyZXPMWSRBIHLPCZ-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-benzyl-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 88611504
N-cyclopropyl-2-phenylacetamide
CID 5175687
4-[[2-(sulfanylmethyl)-1,3-dihydroindene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 15295917
4-[[2-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119230227
4-[[(2R)-2-hydroxy-3-phenylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023942
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
4-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 14788218
4-[[3-(2-chlorophenyl)cyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122015655
4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
4-[(3-benzylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023397
4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 119230024
cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120677230

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid (CID 88611505) is 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C(I)(CS)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZXPMWSRBIHLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO3S/c18-17(11-23,10-12-4-2-1-3-5-12)16(22)19-14-8-6-13(7-9-14)15(20)21/h1-5,13-14,23H,6-11H2,(H,19,22)(H,20,21).
What are the key properties of 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 447.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-2-iodo-3-sulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88611505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).