6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid

C27H52N2O5 — CID 173040137

IUPAC6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
SMILESCCC(=O)NC(CCCCN)C(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H18N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8(12)11-7(9(13)14)5-3-4-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,2-6,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyVGKUMBPSXXSBLY-UHFFFAOYSA-N
MW484.72 g/mol
LogP6.20
Rot. Bonds22

About 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid

6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid (PubChem CID 173040137) has the molecular formula C27H52N2O5 and a molecular weight of 484.72 g/mol. Its IUPAC name is 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid.

Molecular Properties

Compound Name6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
PubChem CID173040137
Molecular FormulaC27H52N2O5
Molecular Weight484.72 g/mol
Exact Mass484.39
IUPAC Name6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid
SMILESCCC(=O)NC(CCCCN)C(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H18N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8(12)11-7(9(13)14)5-3-4-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,2-6,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyVGKUMBPSXXSBLY-UHFFFAOYSA-N
XLogP6.20
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-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-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-6-amino-2-[[(Z)-18-deuteriooctadec-9-enoyl]amino]hexanoic acid
CID 142402349
(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
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
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 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid?
The IUPAC name of 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid (CID 173040137) is 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid.
What is the SMILES notation for 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid?
The canonical SMILES for 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid is CCC(=O)NC(CCCCN)C(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid?
The InChIKey is VGKUMBPSXXSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C9H18N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8(12)11-7(9(13)14)5-3-4-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,2-6,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid?
6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid has a molecular weight of 484.72 g/mol, XLogP of 6.20, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(propanoylamino)hexanoic acid;octadec-9-enoic acid is sourced from PubChem (CID 173040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).