3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid

C14H17NO5S — CID 2492710

IUPAC3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-2-20-14(19)10-3-5-11(6-4-10)15-12(16)9-21-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyZNAKYJRRHDQHKE-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.01
Rot. Bonds8

About 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 2492710) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID2492710
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-2-20-14(19)10-3-5-11(6-4-10)15-12(16)9-21-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyZNAKYJRRHDQHKE-UHFFFAOYSA-N
XLogP2.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 2492710) is 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid is CCOC(=O)c1ccc(NC(=O)CSCCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ZNAKYJRRHDQHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-20-14(19)10-3-5-11(6-4-10)15-12(16)9-21-8-7-13(17)18/h3-6H,2,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 311.36 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 2492710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).