(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid

C21H33NO4 — CID 6710104

IUPAC(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeySVQAZCRYIXURJT-IBGZPJMESA-N
MW363.50 g/mol
LogP4.43
Rot. Bonds14

About (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 6710104) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID6710104
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeySVQAZCRYIXURJT-IBGZPJMESA-N
XLogP4.43
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 ≤ 54.43
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 (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 6710104) is (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid is CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is SVQAZCRYIXURJT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 363.50 g/mol, XLogP of 4.43, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 6710104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).