(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate

C26H42NO3- — CID 123132019

IUPAC(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1
InChIKeyWNCPUJGFGSAQTQ-FBDUAZINSA-M
MW416.63 g/mol
LogP5.41
Rot. Bonds18

About (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate (PubChem CID 123132019) has the molecular formula C26H42NO3- and a molecular weight of 416.63 g/mol. Its IUPAC name is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate
PubChem CID123132019
Molecular FormulaC26H42NO3-
Molecular Weight416.63 g/mol
Exact Mass416.32
IUPAC Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1
InChIKeyWNCPUJGFGSAQTQ-FBDUAZINSA-M
XLogP5.41
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
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]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate (CID 123132019) is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate?
The InChIKey is WNCPUJGFGSAQTQ-FBDUAZINSA-M. The full InChI is InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1.
What are the key properties of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate?
(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate has a molecular weight of 416.63 g/mol, XLogP of 5.41, 18 rotatable bonds, 1 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]-4-methylpentanoate is sourced from PubChem (CID 123132019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).