16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid

C20H36N4O5 — CID 134363451

IUPAC16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid
SMILES[N-]=[N+]=NCCC(NCCCCCCCCCCC(=O)CCCCC(=O)O)C(=O)O
InChIInChI=1S/C20H36N4O5/c21-24-23-16-14-18(20(28)29)22-15-10-6-4-2-1-3-5-7-11-17(25)12-8-9-13-19(26)27/h18,22H,1-16H2,(H,26,27)(H,28,29)
InChIKeyFMKDZDICNWULFG-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.45
Rot. Bonds21

About 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid

16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid (PubChem CID 134363451) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid
PubChem CID134363451
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Name16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid
SMILES[N-]=[N+]=NCCC(NCCCCCCCCCCC(=O)CCCCC(=O)O)C(=O)O
InChIInChI=1S/C20H36N4O5/c21-24-23-16-14-18(20(28)29)22-15-10-6-4-2-1-3-5-7-11-17(25)12-8-9-13-19(26)27/h18,22H,1-16H2,(H,26,27)(H,28,29)
InChIKeyFMKDZDICNWULFG-UHFFFAOYSA-N
XLogP4.45
TPSA152.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate
CID 121334866
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(6-aminohexylamino)decanedioic acid
CID 140815288
2-(2-azidoethylamino)octanoic acid
CID 66190006
2-(3-azidopropylamino)-3-hydroxypropanoic acid
CID 104711302
9-azidononanoic acid
CID 15230549
5-(6-azidohexylamino)-4,6-dihydroxynonanedioic acid
CID 166681890
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
2-(2-azidoethylamino)pentanoic acid
CID 66191397
(2S)-4-azido-2-hydrazinylbutanoic acid
CID 89379573

Frequently Asked Questions

What is the IUPAC name of 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid?
The IUPAC name of 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid (CID 134363451) is 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid.
What is the SMILES notation for 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid?
The canonical SMILES for 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid is [N-]=[N+]=NCCC(NCCCCCCCCCCC(=O)CCCCC(=O)O)C(=O)O.
What is the InChIKey of 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid?
The InChIKey is FMKDZDICNWULFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O5/c21-24-23-16-14-18(20(28)29)22-15-10-6-4-2-1-3-5-7-11-17(25)12-8-9-13-19(26)27/h18,22H,1-16H2,(H,26,27)(H,28,29).
What are the key properties of 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid?
16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid has a molecular weight of 412.53 g/mol, XLogP of 4.45, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid is sourced from PubChem (CID 134363451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).