5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid

C12H15N3O3S — CID 4599302

IUPAC5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid
SMILESNC(=O)CCC(NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyNDFMICVERBILEW-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.69
Rot. Bonds6

About 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid

5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid (PubChem CID 4599302) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid
PubChem CID4599302
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid
SMILESNC(=O)CCC(NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O3S/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyNDFMICVERBILEW-UHFFFAOYSA-N
XLogP0.69
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylthiohydantoic acid
CID 3000722
1-(Phenylcarbamoyl)proline
CID 2946785
5-Oxo-1-phenyl-2-thioxo-4-imidazolidinepropanoic acid
CID 2872155
N-(phenylcarbamothioyl)valine
CID 3724093
(S)-2-(3-((S)-1-Carboxy-5-(3-phenylureido)pentyl)ureido)pentanedioic Acid
CID 24953442
Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 2872037
2-((Phenylcarbamoyl)amino)propanoic acid
CID 3854733
(S)-4-Carbamoyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10784749
4-Carbamoyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 44363515
2-(3-Phenyl-thioureido)-butyric acid
CID 3142090
N-(phenylcarbamothioyl)glutamic acid
CID 3434960
N(5)-phenyl-L-glutamine
CID 18603770

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid?
The IUPAC name of 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid (CID 4599302) is 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid.
What is the SMILES notation for 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid?
The canonical SMILES for 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid is NC(=O)CCC(NC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid?
The InChIKey is NDFMICVERBILEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid?
5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid has a molecular weight of 281.34 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxo-2-(phenylcarbamothioylamino)pentanoic acid is sourced from PubChem (CID 4599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).