2-[4-azidohexadecanoyl(methyl)amino]butanoic acid

C21H40N4O3 — CID 174861244

IUPAC2-[4-azidohexadecanoyl(methyl)amino]butanoic acid
SMILESCCCCCCCCCCCCC(CCC(=O)N(C)C(CC)C(=O)O)N=[N+]=[N-]
InChIInChI=1S/C21H40N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(23-24-22)16-17-20(26)25(3)19(5-2)21(27)28/h18-19H,4-17H2,1-3H3,(H,27,28)
InChIKeyUURPGTWJETVTCW-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.08
Rot. Bonds18

About 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid

2-[4-azidohexadecanoyl(methyl)amino]butanoic acid (PubChem CID 174861244) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[4-azidohexadecanoyl(methyl)amino]butanoic acid
PubChem CID174861244
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Name2-[4-azidohexadecanoyl(methyl)amino]butanoic acid
SMILESCCCCCCCCCCCCC(CCC(=O)N(C)C(CC)C(=O)O)N=[N+]=[N-]
InChIInChI=1S/C21H40N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(23-24-22)16-17-20(26)25(3)19(5-2)21(27)28/h18-19H,4-17H2,1-3H3,(H,27,28)
InChIKeyUURPGTWJETVTCW-UHFFFAOYSA-N
XLogP6.08
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
6-azidodecanamide
CID 175969614
methyl 2-(4-azidohexadecanoylamino)butanoate
CID 174861582
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
(2S)-2-azidoheptanoic acid
CID 122577491
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
2-(dimethylamino)tetracosanoic acid
CID 19101458
12-azidooctadec-9-enoic acid
CID 53422645
2-(dimethylamino)hexacosanoic acid;hydrobromide
CID 173436774
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
2-(dimethylamino)tetradecanoic acid;hydroiodide
CID 122684236
2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
CID 174688872

Frequently Asked Questions

What is the IUPAC name of 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid (CID 174861244) is 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid is CCCCCCCCCCCCC(CCC(=O)N(C)C(CC)C(=O)O)N=[N+]=[N-].
What is the InChIKey of 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid?
The InChIKey is UURPGTWJETVTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(23-24-22)16-17-20(26)25(3)19(5-2)21(27)28/h18-19H,4-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid?
2-[4-azidohexadecanoyl(methyl)amino]butanoic acid has a molecular weight of 396.58 g/mol, XLogP of 6.08, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-azidohexadecanoyl(methyl)amino]butanoic acid is sourced from PubChem (CID 174861244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).