2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid

C16H23NO3S — CID 115985474

IUPAC2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
SMILESCSCC(C)N(C)C(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(11-21-4)17(3)14(18)10-16(2,15(19)20)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20)
InChIKeyVBLWSQWLWWZJRI-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.63
Rot. Bonds7

About 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid

2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 115985474) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
PubChem CID115985474
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
SMILESCSCC(C)N(C)C(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(11-21-4)17(3)14(18)10-16(2,15(19)20)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20)
InChIKeyVBLWSQWLWWZJRI-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
2-methyl-4-[methyl(2-methylpropyl)amino]-4-oxo-2-phenylbutanoic acid
CID 43437622
4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437636
2-methyl-4-[methyl(3-methylbutyl)amino]-4-oxo-2-phenylbutanoic acid
CID 60948204
2-methyl-4-oxo-2-phenyl-4-[propan-2-yl(propyl)amino]butanoic acid
CID 43437606
(3S)-3-amino-N-methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-3-phenylpropanamide
CID 99601037
4-[cyclopropyl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437578
3-[bis(2-methylpropyl)amino]-2-methyl-2-phenylpropanoic acid
CID 62270669
4-[cyclopropyl(propyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437610
N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
CID 95329458
2-methyl-3-[methyl(2-methylbutyl)amino]-2-phenylpropanoic acid
CID 62270476
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid (CID 115985474) is 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid is CSCC(C)N(C)C(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
The InChIKey is VBLWSQWLWWZJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(11-21-4)17(3)14(18)10-16(2,15(19)20)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid?
2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 115985474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).