4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid

C14H20N2O4 — CID 122022299

IUPAC4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(CO)c1ccccc1
InChIInChI=1S/C14H20N2O4/c17-10-12(11-5-2-1-3-6-11)9-16-14(20)15-8-4-7-13(18)19/h1-3,5-6,12,17H,4,7-10H2,(H,18,19)(H2,15,16,20)
InChIKeyAUYIFQGBJZYEHT-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.93
Rot. Bonds8

About 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid

4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid (PubChem CID 122022299) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
PubChem CID122022299
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(CO)c1ccccc1
InChIInChI=1S/C14H20N2O4/c17-10-12(11-5-2-1-3-6-11)9-16-14(20)15-8-4-7-13(18)19/h1-3,5-6,12,17H,4,7-10H2,(H,18,19)(H2,15,16,20)
InChIKeyAUYIFQGBJZYEHT-UHFFFAOYSA-N
XLogP0.93
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
CID 122004197
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
3-[(2-ethoxy-2-phenylethyl)carbamoylamino]propanoic acid
CID 122012065
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109408782
5-phenylnonanedioic acid
CID 54103206
N-(3-hydroxy-2-phenylpropyl)-2-(methylamino)acetamide
CID 120704917
4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
CID 122013493
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid (CID 122022299) is 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC(CO)c1ccccc1.
What is the InChIKey of 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid?
The InChIKey is AUYIFQGBJZYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-10-12(11-5-2-1-3-6-11)9-16-14(20)15-8-4-7-13(18)19/h1-3,5-6,12,17H,4,7-10H2,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid?
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122022299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).