(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid

C24H46N2O3 — CID 87767836

IUPAC(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
SMILESCCCCCCCC/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
InChIKeyJJUHWJQHBPFMJW-CZQLGGELSA-N
MW410.64 g/mol
LogP5.72
Rot. Bonds21

About (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid (PubChem CID 87767836) has the molecular formula C24H46N2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
PubChem CID87767836
Molecular FormulaC24H46N2O3
Molecular Weight410.64 g/mol
Exact Mass410.35
IUPAC Name(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
SMILESCCCCCCCC/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
InChIKeyJJUHWJQHBPFMJW-CZQLGGELSA-N
XLogP5.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
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'}

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Related Compounds

(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-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
CID 173040137
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
CID 142402349
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
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
5-amino-2-[[(Z)-8-[(Z)-hexadec-9-enoyl]oxyhexadec-9-enoyl]amino]pentanoic acid
CID 164502115

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid (CID 87767836) is (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid?
The InChIKey is JJUHWJQHBPFMJW-CZQLGGELSA-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.
What are the key properties of (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid has a molecular weight of 410.64 g/mol, XLogP of 5.72, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid is sourced from PubChem (CID 87767836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).