methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C15H22N2O3S — CID 663492

IUPACmethyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-10-5-6-12(9-11(10)2)16-15(19)17-13(7-8-21-4)14(18)20-3/h5-6,9,13H,7-8H2,1-4H3,(H2,16,17,19)/t13-/m0/s1
InChIKeyFNQATXRLBVWKOW-ZDUSSCGKSA-N
MW310.42 g/mol
LogP2.72
Rot. Bonds6

About methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 663492) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID663492
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-10-5-6-12(9-11(10)2)16-15(19)17-13(7-8-21-4)14(18)20-3/h5-6,9,13H,7-8H2,1-4H3,(H2,16,17,19)/t13-/m0/s1
InChIKeyFNQATXRLBVWKOW-ZDUSSCGKSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)carbamoyl]-L-methionine
CID 663871
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 664601
(S)-4-Methylsulfanyl-2-(3-o-tolyl-ureido)-butyric acid
CID 2031105
Ethyl N-[(4-Aminobenzyl)carbamoyl]-L-Methioninate
CID 121231455
methyl N-[(4-methylphenyl)carbamoyl]-L-methioninate
CID 663777
methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoate
CID 664176
(S)-methyl 2-(3-(2,5-dimethylphenyl)ureido)-4-(methylthio)butanoate
CID 664859
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 664998
(S)-2-(3-m-Tolyl-ureido)-propionic acid methyl ester
CID 942396
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2010837
N-[3-(butylthio)propyl]-N'-(3,4-dimethylphenyl)urea
CID 4205496
(S)-methyl 2-(3-(4-acetylphenyl)ureido)-4-(methylthio)butanoate
CID 663754

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 663492) is methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is FNQATXRLBVWKOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-5-6-12(9-11(10)2)16-15(19)17-13(7-8-21-4)14(18)20-3/h5-6,9,13H,7-8H2,1-4H3,(H2,16,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 310.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 663492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).