methyl 2-(4-azidohexadecanoylamino)butanoate

C21H40N4O3 — CID 174861582

IUPACmethyl 2-(4-azidohexadecanoylamino)butanoate
SMILESCCCCCCCCCCCCC(CCC(=O)NC(CC)C(=O)OC)N=[N+]=[N-]
InChIInChI=1S/C21H40N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(24-25-22)16-17-20(26)23-19(5-2)21(27)28-3/h18-19H,4-17H2,1-3H3,(H,23,26)
InChIKeyGNGYGYGRMAPARD-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.82
Rot. Bonds18

About methyl 2-(4-azidohexadecanoylamino)butanoate

methyl 2-(4-azidohexadecanoylamino)butanoate (PubChem CID 174861582) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is methyl 2-(4-azidohexadecanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-azidohexadecanoylamino)butanoate
PubChem CID174861582
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Namemethyl 2-(4-azidohexadecanoylamino)butanoate
SMILESCCCCCCCCCCCCC(CCC(=O)NC(CC)C(=O)OC)N=[N+]=[N-]
InChIInChI=1S/C21H40N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(24-25-22)16-17-20(26)23-19(5-2)21(27)28-3/h18-19H,4-17H2,1-3H3,(H,23,26)
InChIKeyGNGYGYGRMAPARD-UHFFFAOYSA-N
XLogP5.82
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 2-(4-azidohexadecanoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
6-[[(2R)-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 163407483
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-azidohexadecanoylamino)butanoate?
The IUPAC name of methyl 2-(4-azidohexadecanoylamino)butanoate (CID 174861582) is methyl 2-(4-azidohexadecanoylamino)butanoate.
What is the SMILES notation for methyl 2-(4-azidohexadecanoylamino)butanoate?
The canonical SMILES for methyl 2-(4-azidohexadecanoylamino)butanoate is CCCCCCCCCCCCC(CCC(=O)NC(CC)C(=O)OC)N=[N+]=[N-].
What is the InChIKey of methyl 2-(4-azidohexadecanoylamino)butanoate?
The InChIKey is GNGYGYGRMAPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(24-25-22)16-17-20(26)23-19(5-2)21(27)28-3/h18-19H,4-17H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-(4-azidohexadecanoylamino)butanoate?
methyl 2-(4-azidohexadecanoylamino)butanoate has a molecular weight of 396.58 g/mol, XLogP of 5.82, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-azidohexadecanoylamino)butanoate is sourced from PubChem (CID 174861582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).