(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid

C23H41NO5 — CID 135240008

IUPAC(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b10-9-/t20-/m1/s1
InChIKeyUUFVSGRELDGPGL-GDCKJWNLSA-N
MW411.58 g/mol
LogP5.46
Rot. Bonds20

About (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid

(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid (PubChem CID 135240008) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid
PubChem CID135240008
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b10-9-/t20-/m1/s1
InChIKeyUUFVSGRELDGPGL-GDCKJWNLSA-N
XLogP5.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.46
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)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid (CID 135240008) is (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid?
The InChIKey is UUFVSGRELDGPGL-GDCKJWNLSA-N. The full InChI is InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b10-9-/t20-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid?
(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid has a molecular weight of 411.58 g/mol, XLogP of 5.46, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 135240008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).