(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid

C25H39NO5 — CID 52922057

IUPAC(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
InChIKeyIQKGZNHDNWUCTC-HUDVFFLJSA-N
MW433.59 g/mol
LogP5.57
Rot. Bonds19

About (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid (PubChem CID 52922057) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid
PubChem CID52922057
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
InChIKeyIQKGZNHDNWUCTC-HUDVFFLJSA-N
XLogP5.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.57
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-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid (CID 52922057) is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid?
The InChIKey is IQKGZNHDNWUCTC-HUDVFFLJSA-N. The full InChI is InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1.
What are the key properties of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid?
(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid has a molecular weight of 433.59 g/mol, XLogP of 5.57, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]pentanedioic acid is sourced from PubChem (CID 52922057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).