3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid

C17H28N2O5S — CID 136541759

IUPAC3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC(C(=O)O)C(C1CCC1)C1CCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N2O5S/c1-19(13-8-9-25(23,24)10-13)17(22)18-15(16(20)21)14(11-4-2-5-11)12-6-3-7-12/h11-15H,2-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyJVNGDFZFKXOTKR-UHFFFAOYSA-N
MW372.49 g/mol
LogP1.48
Rot. Bonds6

About 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid

3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid (PubChem CID 136541759) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
PubChem CID136541759
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC(C(=O)O)C(C1CCC1)C1CCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N2O5S/c1-19(13-8-9-25(23,24)10-13)17(22)18-15(16(20)21)14(11-4-2-5-11)12-6-3-7-12/h11-15H,2-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyJVNGDFZFKXOTKR-UHFFFAOYSA-N
XLogP1.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic 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

2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61228929
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]pentanoic acid
CID 61203915
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108914751
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-1-enyl)urea
CID 108909960
1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
CID 165498116
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820

Frequently Asked Questions

What is the IUPAC name of 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid (CID 136541759) is 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid is CN(C(=O)NC(C(=O)O)C(C1CCC1)C1CCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid?
The InChIKey is JVNGDFZFKXOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-19(13-8-9-25(23,24)10-13)17(22)18-15(16(20)21)14(11-4-2-5-11)12-6-3-7-12/h11-15H,2-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid?
3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid has a molecular weight of 372.49 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 136541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).