2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid

C14H19NO3S — CID 120701360

IUPAC2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
SMILESCSCCC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(13(17)18,11-6-4-3-5-7-11)10-15-12(16)8-9-19-2/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDSXVHTXOJQRWLS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.90
Rot. Bonds7

About 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid

2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid (PubChem CID 120701360) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
PubChem CID120701360
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
SMILESCSCCC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(13(17)18,11-6-4-3-5-7-11)10-15-12(16)8-9-19-2/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDSXVHTXOJQRWLS-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120700815
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
3-[(2-cyclohexylacetyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700962
2-methyl-2-phenyl-3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 120701287
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725
3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700956
3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120701579
3-[[2-(2-methoxyphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700989

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid (CID 120701360) is 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid is CSCCC(=O)NCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid?
The InChIKey is DSXVHTXOJQRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(13(17)18,11-6-4-3-5-7-11)10-15-12(16)8-9-19-2/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid?
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 120701360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).