4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid

C16H24N2O3 — CID 80537856

IUPAC4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCCCc1ccc(NC(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-3-4-5-13-6-8-14(9-7-13)18-16(21)17-11-10-12(2)15(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyXUHKNFBBHCTKFK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.26
Rot. Bonds8

About 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid

4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 80537856) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID80537856
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCCCc1ccc(NC(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-3-4-5-13-6-8-14(9-7-13)18-16(21)17-11-10-12(2)15(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyXUHKNFBBHCTKFK-UHFFFAOYSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-heptylphenyl)-3-propylurea
CID 142021842
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
2-[(4-butylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61197493
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
N,N'-bis(4-butylphenyl)oxamide
CID 3438016

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid (CID 80537856) is 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid is CCCCc1ccc(NC(=O)NCCC(C)C(=O)O)cc1.
What is the InChIKey of 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is XUHKNFBBHCTKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-4-5-13-6-8-14(9-7-13)18-16(21)17-11-10-12(2)15(19)20/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid?
4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80537856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).