4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid

C16H23ClN2O3 — CID 122014118

IUPAC4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
SMILESCC(C)C(CNC(=O)NCCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O3/c1-11(2)14(12-5-7-13(17)8-6-12)10-19-16(22)18-9-3-4-15(20)21/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyPEAWKIAKEQUNPA-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.24
Rot. Bonds8

About 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid

4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid (PubChem CID 122014118) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
PubChem CID122014118
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
SMILESCC(C)C(CNC(=O)NCCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O3/c1-11(2)14(12-5-7-13(17)8-6-12)10-19-16(22)18-9-3-4-15(20)21/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyPEAWKIAKEQUNPA-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
CID 122023155
3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
4-[2-(3-chlorophenoxy)propylcarbamoylamino]butanoic acid
CID 122004038
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122014426
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
CID 122004197
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 38214845
4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid
CID 122022306

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid (CID 122014118) is 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid is CC(C)C(CNC(=O)NCCCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid?
The InChIKey is PEAWKIAKEQUNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11(2)14(12-5-7-13(17)8-6-12)10-19-16(22)18-9-3-4-15(20)21/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid?
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid has a molecular weight of 326.82 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122014118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).