4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid

C16H22N2O3 — CID 61197747

IUPAC4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
SMILESCC(NC(=O)NC(CCC(=O)O)c1ccccc1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-11(12-7-8-12)17-16(21)18-14(9-10-15(19)20)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLJBWJSLEXJKXTJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.69
Rot. Bonds7

About 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid

4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 61197747) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID61197747
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
SMILESCC(NC(=O)NC(CCC(=O)O)c1ccccc1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-11(12-7-8-12)17-16(21)18-14(9-10-15(19)20)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyLJBWJSLEXJKXTJ-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-cyclobutylethyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 109499744
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[[cyclopropyl(ethyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 61195062
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[1-(oxolan-3-yl)ethyl]urea
CID 75517864
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
N-[(1R)-1-cyclopropylethyl]-2,2-diphenylacetamide
CID 8855432
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
4-[3-(cyclopentanecarbonylamino)butanoylamino]-4-phenylbutanoic acid
CID 119201424
4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
CID 61192607

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid (CID 61197747) is 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid is CC(NC(=O)NC(CCC(=O)O)c1ccccc1)C1CC1.
What is the InChIKey of 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is LJBWJSLEXJKXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(12-7-8-12)17-16(21)18-14(9-10-15(19)20)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid?
4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 61197747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).