(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide

C15H22N4O3S — CID 9105046

IUPAC(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C15H22N4O3S/c1-10(14(21)18-15(22)16-2)19(3)9-13(20)17-11-7-5-6-8-12(11)23-4/h5-8,10H,9H2,1-4H3,(H,17,20)(H2,16,18,21,22)/t10-/m1/s1
InChIKeyRELGSIQVBRRKCD-SNVBAGLBSA-N
MW338.43 g/mol
LogP1.12
Rot. Bonds6

About (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide

(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide (PubChem CID 9105046) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
PubChem CID9105046
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C15H22N4O3S/c1-10(14(21)18-15(22)16-2)19(3)9-13(20)17-11-7-5-6-8-12(11)23-4/h5-8,10H,9H2,1-4H3,(H,17,20)(H2,16,18,21,22)/t10-/m1/s1
InChIKeyRELGSIQVBRRKCD-SNVBAGLBSA-N
XLogP1.12
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-phenylacetamide
CID 55351737
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 78676271
(2S)-N-(methylcarbamoyl)-2-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]propanamide
CID 95158936
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 4824924
2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-N-(ethylcarbamoyl)propanamide
CID 51167467
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348098
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46561779
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1-phenylbutyl)propanamide
CID 60516440

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide?
The IUPAC name of (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide (CID 9105046) is (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide is CNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide?
The InChIKey is RELGSIQVBRRKCD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-10(14(21)18-15(22)16-2)19(3)9-13(20)17-11-7-5-6-8-12(11)23-4/h5-8,10H,9H2,1-4H3,(H,17,20)(H2,16,18,21,22)/t10-/m1/s1.
What are the key properties of (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide?
(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide has a molecular weight of 338.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 9105046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).