2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid

C21H40N2O6 — CID 141347292

IUPAC2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCC(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(O)CCCC
InChIInChI=1S/C21H40N2O6/c1-4-6-8-9-10-11-12-14-17(26)22-19(16(25)13-7-5-2)20(27)23-18(15(3)24)21(28)29/h15-16,18-19,24-25H,4-14H2,1-3H3,(H,22,26)(H,23,27)(H,28,29)
InChIKeyQFJXSIKGQZZZNT-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.11
Rot. Bonds17

About 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid

2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 141347292) has the molecular formula C21H40N2O6 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
PubChem CID141347292
Molecular FormulaC21H40N2O6
Molecular Weight416.56 g/mol
Exact Mass416.29
IUPAC Name2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCC(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(O)CCCC
InChIInChI=1S/C21H40N2O6/c1-4-6-8-9-10-11-12-14-17(26)22-19(16(25)13-7-5-2)20(27)23-18(15(3)24)21(28)29/h15-16,18-19,24-25H,4-14H2,1-3H3,(H,22,26)(H,23,27)(H,28,29)
InChIKeyQFJXSIKGQZZZNT-UHFFFAOYSA-N
XLogP2.11
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 173193543
CID 173193543
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid (CID 141347292) is 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid is CCCCCCCCCC(=O)NC(C(=O)NC(C(=O)O)C(C)O)C(O)CCCC.
What is the InChIKey of 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QFJXSIKGQZZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O6/c1-4-6-8-9-10-11-12-14-17(26)22-19(16(25)13-7-5-2)20(27)23-18(15(3)24)21(28)29/h15-16,18-19,24-25H,4-14H2,1-3H3,(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 416.56 g/mol, XLogP of 2.11, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 141347292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).