5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid

C15H28N2O4S — CID 11290511

IUPAC5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
SMILESCC(C)(CCNC(=S)NCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C15H28N2O4S/c1-14(2,9-11(18)19)5-7-16-13(22)17-8-6-15(3,4)10-12(20)21/h5-10H2,1-4H3,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyOATXIWGGRBWIBE-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.23
Rot. Bonds10

About 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid

5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid (PubChem CID 11290511) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
PubChem CID11290511
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
SMILESCC(C)(CCNC(=S)NCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C15H28N2O4S/c1-14(2,9-11(18)19)5-7-16-13(22)17-8-6-15(3,4)10-12(20)21/h5-10H2,1-4H3,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyOATXIWGGRBWIBE-UHFFFAOYSA-N
XLogP2.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid?
The IUPAC name of 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid (CID 11290511) is 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid is CC(C)(CCNC(=S)NCCC(C)(C)CC(=O)O)CC(=O)O.
What is the InChIKey of 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid?
The InChIKey is OATXIWGGRBWIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-14(2,9-11(18)19)5-7-16-13(22)17-8-6-15(3,4)10-12(20)21/h5-10H2,1-4H3,(H,18,19)(H,20,21)(H2,16,17,22).
What are the key properties of 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid?
5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid has a molecular weight of 332.47 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 11290511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).