3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid

C16H23NO3S — CID 105354282

IUPAC3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccccc1CN(C)C(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C16H23NO3S/c1-11(2)15(16(19)20)21-10-14(18)17(4)9-13-8-6-5-7-12(13)3/h5-8,11,15H,9-10H2,1-4H3,(H,19,20)
InChIKeyZESKPTUCCATZEG-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.80
Rot. Bonds7

About 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid

3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105354282) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105354282
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccccc1CN(C)C(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C16H23NO3S/c1-11(2)15(16(19)20)21-10-14(18)17(4)9-13-8-6-5-7-12(13)3/h5-8,11,15H,9-10H2,1-4H3,(H,19,20)
InChIKeyZESKPTUCCATZEG-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353729
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
(2R)-2-amino-N,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 79011463
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 112786279
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
N-methyl-N-[(2-methylphenyl)methyl]-2-phenoxypropanamide
CID 134028542
2-[butyl(methyl)amino]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78787410
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
CID 82045020
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 32817713

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid (CID 105354282) is 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid is Cc1ccccc1CN(C)C(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is ZESKPTUCCATZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)15(16(19)20)21-10-14(18)17(4)9-13-8-6-5-7-12(13)3/h5-8,11,15H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105354282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).