(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide

C15H22N2O3S — CID 9453372

IUPAC(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)C[C@H](C)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O3S/c1-11-3-5-13(6-4-11)17-15(18)9-12(2)16-14-7-8-21(19,20)10-14/h3-6,12,14,16H,7-10H2,1-2H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyJRDSCURZUMXSHH-JSGCOSHPSA-N
MW310.42 g/mol
LogP1.49
Rot. Bonds5

About (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide

(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide (PubChem CID 9453372) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide
PubChem CID9453372
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide
SMILESCc1ccc(NC(=O)C[C@H](C)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O3S/c1-11-3-5-13(6-4-11)17-15(18)9-12(2)16-14-7-8-21(19,20)10-14/h3-6,12,14,16H,7-10H2,1-2H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyJRDSCURZUMXSHH-JSGCOSHPSA-N
XLogP1.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide 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

(3S)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N-(2-propan-2-ylphenyl)butanamide
CID 39965936
3-(cyclopentylamino)-N-phenylbutanamide
CID 113218911
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113013629
N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
CID 43177616
6-N-(1,1-dioxothiolan-3-yl)-2-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098728
2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]-N-(4-methylphenyl)acetamide
CID 113152393
2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588295
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109106500
N,3-bis(4-methylphenyl)butanamide
CID 2750905
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide?
The IUPAC name of (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide (CID 9453372) is (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide.
What is the SMILES notation for (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide?
The canonical SMILES for (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide is Cc1ccc(NC(=O)C[C@H](C)N[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide?
The InChIKey is JRDSCURZUMXSHH-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-3-5-13(6-4-11)17-15(18)9-12(2)16-14-7-8-21(19,20)10-14/h3-6,12,14,16H,7-10H2,1-2H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide?
(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide has a molecular weight of 310.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 9453372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).