3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid

C16H23NO3S — CID 119191219

IUPAC3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSc1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-4-17(10-9-16(19)20)15(18)11-21-14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyGAGQMOSLZULWKX-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.23
Rot. Bonds8

About 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid

3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 119191219) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID119191219
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSc1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-4-17(10-9-16(19)20)15(18)11-21-14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyGAGQMOSLZULWKX-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624
3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
N-ethyl-N-(3-hydroxypropyl)-2-phenylsulfanylacetamide
CID 113339399
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62826480
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529
3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
CID 119233131

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid (CID 119191219) is 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CSc1ccc(C(C)C)cc1.
What is the InChIKey of 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is GAGQMOSLZULWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-17(10-9-16(19)20)15(18)11-21-14-7-5-13(6-8-14)12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid?
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 119191219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).