4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid

C17H24N2O3S — CID 122014034

IUPAC4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
SMILESCC1CSCC1NC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-12-10-23-11-15(12)19-17(22)18-14(7-8-16(20)21)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyAQVKZRBQEWVRRT-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.51
Rot. Bonds7

About 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid

4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122014034) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
PubChem CID122014034
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
SMILESCC1CSCC1NC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H24N2O3S/c1-12-10-23-11-15(12)19-17(22)18-14(7-8-16(20)21)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyAQVKZRBQEWVRRT-UHFFFAOYSA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(4-methylthiolan-3-yl)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-cyanocyclopentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122010045
4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016
4-(2-hydroxypentan-3-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122027461
4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
CID 122016121
4-[(3-methoxy-2,2-dimethylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122005755
4-[(2,2-dimethyl-6-oxopiperidin-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122013677
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 122012389
5-phenyl-4-[(1-propanoylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 122006817
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[(2,3-dimethyloxolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122028162
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122006783

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid (CID 122014034) is 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid is CC1CSCC1NC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is AQVKZRBQEWVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12-10-23-11-15(12)19-17(22)18-14(7-8-16(20)21)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid?
4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 336.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122014034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).