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

C22H39NO5 — CID 135240007

IUPAC(2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b10-9-/t19-/m1/s1
InChIKeyXFBKKGFUMFHHHK-ZBTAVZRMSA-N
MW397.56 g/mol
LogP5.07
Rot. Bonds19

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

(2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid (PubChem CID 135240007) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid
PubChem CID135240007
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name(2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b10-9-/t19-/m1/s1
InChIKeyXFBKKGFUMFHHHK-ZBTAVZRMSA-N
XLogP5.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.07
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]butanedioic acid?
The IUPAC name of (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid (CID 135240007) is (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid?
The InChIKey is XFBKKGFUMFHHHK-ZBTAVZRMSA-N. The full InChI is InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b10-9-/t19-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid?
(2R)-2-[[(Z)-octadec-9-enoyl]amino]butanedioic acid has a molecular weight of 397.56 g/mol, XLogP of 5.07, 19 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]butanedioic acid is sourced from PubChem (CID 135240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).