(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C15H22N2O3S — CID 51684158

IUPAC(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-12(17(2)10-13-6-4-3-5-7-13)15(18)16-14-8-9-21(19,20)11-14/h3-7,12,14H,8-11H2,1-2H3,(H,16,18)/t12-,14-/m0/s1
InChIKeyMFQTWQUICLCFHM-JSGCOSHPSA-N
MW310.42 g/mol
LogP0.81
Rot. Bonds5

About (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 51684158) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID51684158
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-12(17(2)10-13-6-4-3-5-7-13)15(18)16-14-8-9-21(19,20)11-14/h3-7,12,14H,8-11H2,1-2H3,(H,16,18)/t12-,14-/m0/s1
InChIKeyMFQTWQUICLCFHM-JSGCOSHPSA-N
XLogP0.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl(naphthalen-2-ylmethyl)amino]propanamide
CID 51725116
N-(1,1-dioxothiolan-3-yl)-2-[methyl(naphthalen-2-ylmethyl)amino]propanamide
CID 17468421
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 124835337
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
(2R)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 94934408
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 51684158) is (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is MFQTWQUICLCFHM-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12(17(2)10-13-6-4-3-5-7-13)15(18)16-14-8-9-21(19,20)11-14/h3-7,12,14H,8-11H2,1-2H3,(H,16,18)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 310.42 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 51684158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).