(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid

C24H46N2O3 — CID 142402349

IUPAC(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
SMILES[2H]CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t22-/m0/s1/i1D
InChIKeyJJUHWJQHBPFMJW-FJPKBJCDSA-N
MW411.65 g/mol
LogP5.72
Rot. Bonds22

About (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid (PubChem CID 142402349) has the molecular formula C24H46N2O3 and a molecular weight of 411.65 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
PubChem CID142402349
Molecular FormulaC24H46N2O3
Molecular Weight411.65 g/mol
Exact Mass411.36
IUPAC Name(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
SMILES[2H]CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t22-/m0/s1/i1D
InChIKeyJJUHWJQHBPFMJW-FJPKBJCDSA-N
XLogP5.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 55.72
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'}

Analyze (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
CID 173040137
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid (CID 142402349) is (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid is [2H]CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid?
The InChIKey is JJUHWJQHBPFMJW-FJPKBJCDSA-N. The full InChI is InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/b10-9-/t22-/m0/s1/i1D.
What are the key properties of (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid has a molecular weight of 411.65 g/mol, XLogP of 5.72, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid is sourced from PubChem (CID 142402349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).