2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid

C21H33NO4 — CID 3111043

IUPAC2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid
SMILESCCCCCCCCCCCC(=O)NC(C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-13-16-18(23)22-19(21(25)26)20(24)17-14-11-10-12-15-17/h10-12,14-15,19-20,24H,2-9,13,16H2,1H3,(H,22,23)(H,25,26)
InChIKeyITWIIXBTXPJQJZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.21
Rot. Bonds14

About 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid

2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid (PubChem CID 3111043) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid
PubChem CID3111043
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid
SMILESCCCCCCCCCCCC(=O)NC(C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-13-16-18(23)22-19(21(25)26)20(24)17-14-11-10-12-15-17/h10-12,14-15,19-20,24H,2-9,13,16H2,1H3,(H,22,23)(H,25,26)
InChIKeyITWIIXBTXPJQJZ-UHFFFAOYSA-N
XLogP4.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid?
The IUPAC name of 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid (CID 3111043) is 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid is CCCCCCCCCCCC(=O)NC(C(=O)O)C(O)c1ccccc1.
What is the InChIKey of 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid?
The InChIKey is ITWIIXBTXPJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-13-16-18(23)22-19(21(25)26)20(24)17-14-11-10-12-15-17/h10-12,14-15,19-20,24H,2-9,13,16H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid?
2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 363.50 g/mol, XLogP of 4.21, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 3111043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).