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

C37H68N2O5 — CID 164502115

IUPAC5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O
InChIInChI=1S/C37H68N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-36(41)44-33(27-22-18-10-8-6-4-2)28-23-20-21-24-30-35(40)39-34(37(42)43)29-26-32-38/h12-13,22,27,33-34H,3-11,14-21,23-26,28-32,38H2,1-2H3,(H,39,40)(H,42,43)/b13-12-,27-22-
InChIKeyZJLBGLZBRIXPPI-GPGLDSDNSA-N
MW620.96 g/mol
LogP9.33
Rot. Bonds32

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

5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid (PubChem CID 164502115) has the molecular formula C37H68N2O5 and a molecular weight of 620.96 g/mol. Its IUPAC name is 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid
PubChem CID164502115
Molecular FormulaC37H68N2O5
Molecular Weight620.96 g/mol
Exact Mass620.51
IUPAC Name5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O
InChIInChI=1S/C37H68N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-36(41)44-33(27-22-18-10-8-6-4-2)28-23-20-21-24-30-35(40)39-34(37(42)43)29-26-32-38/h12-13,22,27,33-34H,3-11,14-21,23-26,28-32,38H2,1-2H3,(H,39,40)(H,42,43)/b13-12-,27-22-
InChIKeyZJLBGLZBRIXPPI-GPGLDSDNSA-N
XLogP9.33
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 59.33
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-tetradecanoyloxyoctadec-9-enoyl]amino]pentanoic acid
CID 164503227
5-amino-2-[[(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyhenicosa-11,14-dienoyl]amino]pentanoic acid
CID 164507609
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(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
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146
(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
CID 138235841
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
CID 173040137

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid (CID 164502115) is 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O.
What is the InChIKey of 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid?
The InChIKey is ZJLBGLZBRIXPPI-GPGLDSDNSA-N. The full InChI is InChI=1S/C37H68N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-36(41)44-33(27-22-18-10-8-6-4-2)28-23-20-21-24-30-35(40)39-34(37(42)43)29-26-32-38/h12-13,22,27,33-34H,3-11,14-21,23-26,28-32,38H2,1-2H3,(H,39,40)(H,42,43)/b13-12-,27-22-.
What are the key properties of 5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid?
5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid has a molecular weight of 620.96 g/mol, XLogP of 9.33, 32 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-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 164502115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).