4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid

C16H23N3O4 — CID 122075360

IUPAC4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)19-14(22)11-6-8-12(9-7-11)18-15(23)17-10-4-5-13(20)21/h6-9H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)(H2,17,18,23)
InChIKeyOWUIAGLYCQSSLA-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.20
Rot. Bonds6

About 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid

4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122075360) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
PubChem CID122075360
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)19-14(22)11-6-8-12(9-7-11)18-15(23)17-10-4-5-13(20)21/h6-9H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)(H2,17,18,23)
InChIKeyOWUIAGLYCQSSLA-UHFFFAOYSA-N
XLogP2.20
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075740
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122080070

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid (CID 122075360) is 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid is CC(C)(C)NC(=O)c1ccc(NC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is OWUIAGLYCQSSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)19-14(22)11-6-8-12(9-7-11)18-15(23)17-10-4-5-13(20)21/h6-9H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)(H2,17,18,23).
What are the key properties of 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid?
4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 321.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).