(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

C21H39NO4 — CID 86745788

IUPAC(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m1/s1
InChIKeyMBDKGXAMSZIDKF-ZBTAVZRMSA-N
MW369.55 g/mol
LogP4.59
Rot. Bonds18

About (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (PubChem CID 86745788) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
PubChem CID86745788
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m1/s1
InChIKeyMBDKGXAMSZIDKF-ZBTAVZRMSA-N
XLogP4.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.59
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 (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (CID 86745788) is (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The InChIKey is MBDKGXAMSZIDKF-ZBTAVZRMSA-N. The full InChI is InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/b10-9-/t19-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
(2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid has a molecular weight of 369.55 g/mol, XLogP of 4.59, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 86745788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).