(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide

C23H31N3O2S — CID 9348098

IUPAC(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C23H31N3O2S/c1-5-11-19(18-12-7-6-8-13-18)25-23(28)17(2)26(3)16-22(27)24-20-14-9-10-15-21(20)29-4/h6-10,12-15,17,19H,5,11,16H2,1-4H3,(H,24,27)(H,25,28)/t17-,19+/m0/s1
InChIKeyNATZGOZAPAOXSI-PKOBYXMFSA-N
MW413.59 g/mol
LogP4.32
Rot. Bonds10

About (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide

(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 9348098) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
PubChem CID9348098
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1ccccc1SC)c1ccccc1
InChIInChI=1S/C23H31N3O2S/c1-5-11-19(18-12-7-6-8-13-18)25-23(28)17(2)26(3)16-22(27)24-20-14-9-10-15-21(20)29-4/h6-10,12-15,17,19H,5,11,16H2,1-4H3,(H,24,27)(H,25,28)/t17-,19+/m0/s1
InChIKeyNATZGOZAPAOXSI-PKOBYXMFSA-N
XLogP4.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1-phenylbutyl)propanamide
CID 60516440
(2R)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-[(1S)-1-phenylbutyl]propanamide
CID 8914313
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(1-phenylbutyl)propanamide
CID 84832187
(2S)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348881
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
2-[ethyl(methyl)amino]-N-(1-phenylbutyl)propanamide
CID 60516767
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1S)-1-phenylbutyl]propanamide
CID 8556646
(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 9105046
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 27220919
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide (CID 9348098) is (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@H](C)N(C)CC(=O)Nc1ccccc1SC)c1ccccc1.
What is the InChIKey of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide?
The InChIKey is NATZGOZAPAOXSI-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-5-11-19(18-12-7-6-8-13-18)25-23(28)17(2)26(3)16-22(27)24-20-14-9-10-15-21(20)29-4/h6-10,12-15,17,19H,5,11,16H2,1-4H3,(H,24,27)(H,25,28)/t17-,19+/m0/s1.
What are the key properties of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide?
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 413.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 9348098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).