4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid

C16H22N2O4 — CID 122027620

IUPAC4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid
SMILESC=CC(CO)NC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-2-13(11-19)17-16(22)18-14(8-9-15(20)21)10-12-6-4-3-5-7-12/h2-7,13-14,19H,1,8-11H2,(H,20,21)(H2,17,18,22)
InChIKeyZHODBVORZQHMMV-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.31
Rot. Bonds9

About 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid

4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid (PubChem CID 122027620) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid
PubChem CID122027620
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid
SMILESC=CC(CO)NC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-2-13(11-19)17-16(22)18-14(8-9-15(20)21)10-12-6-4-3-5-7-12/h2-7,13-14,19H,1,8-11H2,(H,20,21)(H2,17,18,22)
InChIKeyZHODBVORZQHMMV-UHFFFAOYSA-N
XLogP1.31
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic 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

4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(1-cyclobutyl-3-hydroxypropan-2-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122027588
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-(2-hydroxypentan-3-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122027461
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996
4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
4-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoylamino]-5-phenylpentanoic acid
CID 122027910

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid?
The IUPAC name of 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid (CID 122027620) is 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid is C=CC(CO)NC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid?
The InChIKey is ZHODBVORZQHMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-13(11-19)17-16(22)18-14(8-9-15(20)21)10-12-6-4-3-5-7-12/h2-7,13-14,19H,1,8-11H2,(H,20,21)(H2,17,18,22).
What are the key properties of 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid?
4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybut-3-en-2-ylcarbamoylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 122027620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).