(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

C27H43NO4 — CID 52922062

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b10-9-/t25-/m0/s1
InChIKeyUOIBFJBJAWHQNM-JRUKXMRZSA-N
MW445.64 g/mol
LogP6.54
Rot. Bonds19

About (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (PubChem CID 52922062) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
PubChem CID52922062
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b10-9-/t25-/m0/s1
InChIKeyUOIBFJBJAWHQNM-JRUKXMRZSA-N
XLogP6.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (CID 52922062) is (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The InChIKey is UOIBFJBJAWHQNM-JRUKXMRZSA-N. The full InChI is InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b10-9-/t25-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid has a molecular weight of 445.64 g/mol, XLogP of 6.54, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 52922062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).