(2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

C17H24ClN3O4S — CID 42656214

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-5-3-4-6-14(12)18)21-17(23)20-13-7-8-26(24,25)10-13/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t13?,15-/m0/s1
InChIKeyGLLSAYVJBSWEGY-WUJWULDRSA-N
MW401.92 g/mol
LogP1.47
Rot. Bonds6

About (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide

(2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (PubChem CID 42656214) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
PubChem CID42656214
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-5-3-4-6-14(12)18)21-17(23)20-13-7-8-26(24,25)10-13/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t13?,15-/m0/s1
InChIKeyGLLSAYVJBSWEGY-WUJWULDRSA-N
XLogP1.47
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide (CID 42656214) is (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)NC1CCS(=O)(=O)C1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
The InChIKey is GLLSAYVJBSWEGY-WUJWULDRSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-11(2)15(16(22)19-9-12-5-3-4-6-14(12)18)21-17(23)20-13-7-8-26(24,25)10-13/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,22)(H2,20,21,23)/t13?,15-/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide has a molecular weight of 401.92 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 42656214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).