3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid

C16H24N2O3 — CID 104503290

IUPAC3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-5-12(3)18(4)16(21)17-14-8-6-13(7-9-14)11(2)10-15(19)20/h6-9,11-12H,5,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeySBIVNBWGZSYLTC-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.53
Rot. Bonds6

About 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid

3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid (PubChem CID 104503290) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
PubChem CID104503290
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-5-12(3)18(4)16(21)17-14-8-6-13(7-9-14)11(2)10-15(19)20/h6-9,11-12H,5,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeySBIVNBWGZSYLTC-UHFFFAOYSA-N
XLogP3.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
1-butan-2-yl-3-(4-butan-2-ylphenyl)-1-propylurea
CID 142110779

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid (CID 104503290) is 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid is CCC(C)N(C)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid?
The InChIKey is SBIVNBWGZSYLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-12(3)18(4)16(21)17-14-8-6-13(7-9-14)11(2)10-15(19)20/h6-9,11-12H,5,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid?
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 104503290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).