(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C23H30N2O2S — CID 8858892

IUPAC(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30N2O2S/c1-15-8-7-9-16(2)21(15)25-20(26)14-24-22(27)17(3)28-19-12-10-18(11-13-19)23(4,5)6/h7-13,17H,14H2,1-6H3,(H,24,27)(H,25,26)/t17-/m0/s1
InChIKeyYCEAVBSFZLJKHR-KRWDZBQOSA-N
MW398.57 g/mol
LogP4.84
Rot. Bonds6

About (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 8858892) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID8858892
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30N2O2S/c1-15-8-7-9-16(2)21(15)25-20(26)14-24-22(27)17(3)28-19-12-10-18(11-13-19)23(4,5)6/h7-13,17H,14H2,1-6H3,(H,24,27)(H,25,26)/t17-/m0/s1
InChIKeyYCEAVBSFZLJKHR-KRWDZBQOSA-N
XLogP4.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 7676845
2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 51203302
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9055693
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9129665
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9042651
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9129659
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide
CID 7755383
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
2-[[2-(5-tert-butyl-2-methylphenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8590599
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9034505
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 8858892) is (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is YCEAVBSFZLJKHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-15-8-7-9-16(2)21(15)25-20(26)14-24-22(27)17(3)28-19-12-10-18(11-13-19)23(4,5)6/h7-13,17H,14H2,1-6H3,(H,24,27)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 398.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 8858892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).