4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid

C19H21N3O4S — CID 10271552

IUPAC4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)CC(CSCCNC(=O)Nc1ccccc1)C(=O)c1cccnc1
InChIInChI=1S/C19H21N3O4S/c23-17(24)11-15(18(25)14-5-4-8-20-12-14)13-27-10-9-21-19(26)22-16-6-2-1-3-7-16/h1-8,12,15H,9-11,13H2,(H,23,24)(H2,21,22,26)
InChIKeyMURWBIOLGOYNGX-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.91
Rot. Bonds10

About 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid

4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid (PubChem CID 10271552) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid
PubChem CID10271552
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)CC(CSCCNC(=O)Nc1ccccc1)C(=O)c1cccnc1
InChIInChI=1S/C19H21N3O4S/c23-17(24)11-15(18(25)14-5-4-8-20-12-14)13-27-10-9-21-19(26)22-16-6-2-1-3-7-16/h1-8,12,15H,9-11,13H2,(H,23,24)(H2,21,22,26)
InChIKeyMURWBIOLGOYNGX-UHFFFAOYSA-N
XLogP2.91
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid (CID 10271552) is 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid is O=C(O)CC(CSCCNC(=O)Nc1ccccc1)C(=O)c1cccnc1.
What is the InChIKey of 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid?
The InChIKey is MURWBIOLGOYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-17(24)11-15(18(25)14-5-4-8-20-12-14)13-27-10-9-21-19(26)22-16-6-2-1-3-7-16/h1-8,12,15H,9-11,13H2,(H,23,24)(H2,21,22,26).
What are the key properties of 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid?
4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 10271552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).