3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid

C15H21NO3S — CID 62826480

IUPAC3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H21NO3S/c1-4-16(9-12(3)15(18)19)14(17)10-20-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyBTDXDYJSFAVDGJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.66
Rot. Bonds7

About 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid (PubChem CID 62826480) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
PubChem CID62826480
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H21NO3S/c1-4-16(9-12(3)15(18)19)14(17)10-20-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyBTDXDYJSFAVDGJ-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236
3-[ethyl-[1-(4-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851777
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822270
3-[ethyl-[3-(4-methylphenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62827385
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119203061
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N-tert-butyl-N-ethyl-2-(4-methylphenyl)sulfanylacetamide
CID 39074949
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 80538437

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid (CID 62826480) is 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
The InChIKey is BTDXDYJSFAVDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-16(9-12(3)15(18)19)14(17)10-20-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62826480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).