(2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid

C23H37NO5 — CID 100937251

IUPAC(2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H37NO5/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/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1
InChIKeyRXFSHENKDCMKTN-IWFQAGGASA-N
MW407.55 g/mol
LogP5.01
Rot. Bonds18

About (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid

(2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid (PubChem CID 100937251) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid
PubChem CID100937251
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name(2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H37NO5/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/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1
InChIKeyRXFSHENKDCMKTN-IWFQAGGASA-N
XLogP5.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.01
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 (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid (CID 100937251) is (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid?
The InChIKey is RXFSHENKDCMKTN-IWFQAGGASA-N. The full InChI is InChI=1S/C23H37NO5/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/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1.
What are the key properties of (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid?
(2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid has a molecular weight of 407.55 g/mol, XLogP of 5.01, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentanedioic acid is sourced from PubChem (CID 100937251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).