(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid

C26H43NO3 — CID 52922064

IUPAC(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C26H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(3)5-2/h9-10,12-13,15-16,18-19,23,25H,4-8,11,14,17,20-22H2,1-3H3,(H,27,28)(H,29,30)/b10-9-,13-12-,16-15-,19-18-/t23-,25-/m0/s1
InChIKeyPDJHDVCMHSOQTA-JIAPQDDQSA-N
MW417.63 g/mol
LogP6.75
Rot. Bonds18

About (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid (PubChem CID 52922064) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid
PubChem CID52922064
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C26H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(3)5-2/h9-10,12-13,15-16,18-19,23,25H,4-8,11,14,17,20-22H2,1-3H3,(H,27,28)(H,29,30)/b10-9-,13-12-,16-15-,19-18-/t23-,25-/m0/s1
InChIKeyPDJHDVCMHSOQTA-JIAPQDDQSA-N
XLogP6.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid (CID 52922064) is (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid?
The InChIKey is PDJHDVCMHSOQTA-JIAPQDDQSA-N. The full InChI is InChI=1S/C26H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(26(29)30)23(3)5-2/h9-10,12-13,15-16,18-19,23,25H,4-8,11,14,17,20-22H2,1-3H3,(H,27,28)(H,29,30)/b10-9-,13-12-,16-15-,19-18-/t23-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid has a molecular weight of 417.63 g/mol, XLogP of 6.75, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 52922064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).