5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid

C37H70N2O5 — CID 164503227

IUPAC5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C\C(CCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H70N2O5/c1-3-5-7-9-11-13-14-15-17-19-25-31-36(41)44-33(27-22-18-16-12-10-8-6-4-2)28-23-20-21-24-30-35(40)39-34(37(42)43)29-26-32-38/h22,27,33-34H,3-21,23-26,28-32,38H2,1-2H3,(H,39,40)(H,42,43)/b27-22-
InChIKeyZLQSXOAQMHSTOV-QYQHSDTDSA-N
MW622.98 g/mol
LogP9.56
Rot. Bonds33

About 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid

5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid (PubChem CID 164503227) has the molecular formula C37H70N2O5 and a molecular weight of 622.98 g/mol. Its IUPAC name is 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid
PubChem CID164503227
Molecular FormulaC37H70N2O5
Molecular Weight622.98 g/mol
Exact Mass622.53
IUPAC Name5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C\C(CCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H70N2O5/c1-3-5-7-9-11-13-14-15-17-19-25-31-36(41)44-33(27-22-18-16-12-10-8-6-4-2)28-23-20-21-24-30-35(40)39-34(37(42)43)29-26-32-38/h22,27,33-34H,3-21,23-26,28-32,38H2,1-2H3,(H,39,40)(H,42,43)/b27-22-
InChIKeyZLQSXOAQMHSTOV-QYQHSDTDSA-N
XLogP9.56
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.98
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid
CID 164502115
5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid
CID 164507609
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
CID 164500819
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid (CID 164503227) is 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid is CCCCCCCC/C=C\C(CCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid?
The InChIKey is ZLQSXOAQMHSTOV-QYQHSDTDSA-N. The full InChI is InChI=1S/C37H70N2O5/c1-3-5-7-9-11-13-14-15-17-19-25-31-36(41)44-33(27-22-18-16-12-10-8-6-4-2)28-23-20-21-24-30-35(40)39-34(37(42)43)29-26-32-38/h22,27,33-34H,3-21,23-26,28-32,38H2,1-2H3,(H,39,40)(H,42,43)/b27-22-.
What are the key properties of 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid?
5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid has a molecular weight of 622.98 g/mol, XLogP of 9.56, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(Z)-8-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 164503227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).