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

C15H21NO3S — CID 62822270

IUPAC3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCCN(C(=O)CSc1ccc(C)cc1)C(C)CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-4-16(12(3)9-15(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)
InChIKeyPIASIOHWPGROEJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.80
Rot. Bonds7

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

3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 62822270) 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]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID62822270
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCCN(C(=O)CSc1ccc(C)cc1)C(C)CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-4-16(12(3)9-15(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)
InChIKeyPIASIOHWPGROEJ-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
3-[ethyl-[2-(2-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822098
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 62822271
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62826480
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
N-tert-butyl-N-ethyl-2-(4-methylphenyl)sulfanylacetamide
CID 39074949
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
CID 66066748
(2S)-2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylpropanamide
CID 100663170
2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119203061
2-[[2-(4-bromophenyl)sulfanylacetyl]-propan-2-ylamino]acetic acid
CID 60831716
4-[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240383

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (CID 62822270) is 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is CCN(C(=O)CSc1ccc(C)cc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is PIASIOHWPGROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-16(12(3)9-15(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]butanoic acid?
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.80, 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]butanoic acid is sourced from PubChem (CID 62822270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).