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

C25H40N2O4 — CID 52922070

IUPAC(2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
InChIKeyXNAYJICFDMIWEO-HUDVFFLJSA-N
MW432.61 g/mol
LogP4.97
Rot. Bonds19

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

(2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid (PubChem CID 52922070) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid
PubChem CID52922070
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name(2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
InChIKeyXNAYJICFDMIWEO-HUDVFFLJSA-N
XLogP4.97
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.97
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)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid (CID 52922070) is (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid?
The InChIKey is XNAYJICFDMIWEO-HUDVFFLJSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid has a molecular weight of 432.61 g/mol, XLogP of 4.97, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 52922070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).