2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C14H19NO3S — CID 2957192

IUPAC2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-3-10-4-6-11(7-5-10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMUNDAJQJNPDHTH-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds7

About 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 2957192) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID2957192
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-3-10-4-6-11(7-5-10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMUNDAJQJNPDHTH-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'misc_aminoacid_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 2957192) is 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MUNDAJQJNPDHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-10-4-6-11(7-5-10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2957192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).