(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid

C25H40N2O3 — CID 54139108

IUPAC(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C25H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(25(29)30)20-19-22-26/h10-18,21,23H,2-9,19-20,22,26H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyNZUYOCNROUDBIU-QHCPKHFHSA-N
MW416.61 g/mol
LogP5.22
Rot. Bonds18

About (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid

(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid (PubChem CID 54139108) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid
PubChem CID54139108
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@@H](CCCN)C(=O)O
InChIInChI=1S/C25H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(25(29)30)20-19-22-26/h10-18,21,23H,2-9,19-20,22,26H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyNZUYOCNROUDBIU-QHCPKHFHSA-N
XLogP5.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid (CID 54139108) is (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@@H](CCCN)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid?
The InChIKey is NZUYOCNROUDBIU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(25(29)30)20-19-22-26/h10-18,21,23H,2-9,19-20,22,26H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid?
(2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid has a molecular weight of 416.61 g/mol, XLogP of 5.22, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(icosa-2,4,6,8,10-pentaenoylamino)pentanoic acid is sourced from PubChem (CID 54139108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).