3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide

C15H23N3O2S — CID 61178101

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CCSC)c1
InChIInChI=1S/C15H23N3O2S/c1-4-17-14(19)11-6-5-10(2)13(9-11)18-15(20)12(16)7-8-21-3/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyZKHLDIJZFKBZSS-LBPRGKRZSA-N
MW309.44 g/mol
LogP1.76
Rot. Bonds7

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide (PubChem CID 61178101) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
PubChem CID61178101
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CCSC)c1
InChIInChI=1S/C15H23N3O2S/c1-4-17-14(19)11-6-5-10(2)13(9-11)18-15(20)12(16)7-8-21-3/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyZKHLDIJZFKBZSS-LBPRGKRZSA-N
XLogP1.76
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119290851
2-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]butanediamide
CID 60849802
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-ethyl-4-methylbenzamide
CID 119284377
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 120667168
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
N-ethyl-3-[(2-hydroxy-2-phenylacetyl)amino]-4-methylbenzamide
CID 110895294

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide (CID 61178101) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide is CCNC(=O)c1ccc(C)c(NC(=O)[C@@H](N)CCSC)c1.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide?
The InChIKey is ZKHLDIJZFKBZSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-17-14(19)11-6-5-10(2)13(9-11)18-15(20)12(16)7-8-21-3/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,17,19)(H,18,20)/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide has a molecular weight of 309.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 61178101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).