4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid

C18H25N3O4S — CID 143833350

IUPAC4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid
SMILESCc1ccc(NC(=S)NC(CCC(=O)O)C(=O)NC(C)CCC=O)cc1
InChIInChI=1S/C18H25N3O4S/c1-12-5-7-14(8-6-12)20-18(26)21-15(9-10-16(23)24)17(25)19-13(2)4-3-11-22/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,23,24)(H2,20,21,26)
InChIKeyAFXYFUQLKFDNDP-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.00
Rot. Bonds10

About 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid

4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid (PubChem CID 143833350) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid
PubChem CID143833350
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid
SMILESCc1ccc(NC(=S)NC(CCC(=O)O)C(=O)NC(C)CCC=O)cc1
InChIInChI=1S/C18H25N3O4S/c1-12-5-7-14(8-6-12)20-18(26)21-15(9-10-16(23)24)17(25)19-13(2)4-3-11-22/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,23,24)(H2,20,21,26)
InChIKeyAFXYFUQLKFDNDP-UHFFFAOYSA-N
XLogP2.00
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
The IUPAC name of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid (CID 143833350) is 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid is Cc1ccc(NC(=S)NC(CCC(=O)O)C(=O)NC(C)CCC=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
The InChIKey is AFXYFUQLKFDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12-5-7-14(8-6-12)20-18(26)21-15(9-10-16(23)24)17(25)19-13(2)4-3-11-22/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,23,24)(H2,20,21,26).
What are the key properties of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid is sourced from PubChem (CID 143833350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).