4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid

C20H30N2O3S — CID 122016121

IUPAC4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCSCC1CCC(NC(=O)NC(CCC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C20H30N2O3S/c1-26-14-16-7-9-17(10-8-16)21-20(25)22-18(11-12-19(23)24)13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyGMEKXAHVRKHGJJ-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.68
Rot. Bonds9

About 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid

4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122016121) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122016121
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCSCC1CCC(NC(=O)NC(CCC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C20H30N2O3S/c1-26-14-16-7-9-17(10-8-16)21-20(25)22-18(11-12-19(23)24)13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyGMEKXAHVRKHGJJ-UHFFFAOYSA-N
XLogP3.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016
5-phenyl-4-[(1-propanoylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 122006817
4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122014034
4-[(2,2-dimethyl-6-oxopiperidin-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122013677
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
1-cyclopentyl-3-[1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 60544383
5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
CID 122009464
4-[(1-cyclobutyl-3-hydroxypropan-2-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122027588
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(2-cyanocyclopentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122010045
4-[(1-acetylpiperidin-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122001047

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid (CID 122016121) is 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid is CSCC1CCC(NC(=O)NC(CCC(=O)O)Cc2ccccc2)CC1.
What is the InChIKey of 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is GMEKXAHVRKHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-26-14-16-7-9-17(10-8-16)21-20(25)22-18(11-12-19(23)24)13-15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid?
4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 378.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122016121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).