3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid

C15H21NO3S — CID 61007935

IUPAC3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C15H21NO3S/c1-4-16(8-7-15(18)19)14(17)10-20-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyROZBGXSEZFJPLD-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.72
Rot. Bonds7

About 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid

3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid (PubChem CID 61007935) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
PubChem CID61007935
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C15H21NO3S/c1-4-16(8-7-15(18)19)14(17)10-20-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyROZBGXSEZFJPLD-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid
CID 61021775
2-(2,5-dimethylphenyl)sulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 60653053
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655642
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
CID 42150550
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
N-cyclopropyl-2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)acetamide
CID 43577384
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
3-[ethyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]propanoic acid
CID 61008101
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
CID 61011021

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid (CID 61007935) is 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CSc1cc(C)ccc1C.
What is the InChIKey of 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid?
The InChIKey is ROZBGXSEZFJPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-16(8-7-15(18)19)14(17)10-20-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid?
3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61007935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).