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'}

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Related Compounds

3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 10292464
4-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]benzamide
CID 21340905
3-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 61187643
2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 139950309
3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide
CID 142066386
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231
2-amino-N-[2-[2-(2-oxo-2-piperidin-1-ylethyl)-3-pyridin-3-ylbut-3-enyl]sulfanylethyl]acetamide
CID 142066381
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-[2-(2-fluorophenoxy)ethyl]-3-pyridin-3-ylurea
CID 18101867
N-[2-[[4-(3-pyridin-2-ylprop-2-enoyl)phenyl]carbamoylamino]ethyl]pyridine-3-carboxamide
CID 67013433

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).