11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid

C18H25IN4O4 — CID 86170331

IUPAC11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid
SMILES[N-]=[N+]=Nc1cc(I)c(O)c(C(=O)NCCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C18H25IN4O4/c19-15-12-13(22-23-20)11-14(17(15)26)18(27)21-10-8-6-4-2-1-3-5-7-9-16(24)25/h11-12,26H,1-10H2,(H,21,27)(H,24,25)
InChIKeyLBWQUDMXIJCHQH-UHFFFAOYSA-N
MW488.33 g/mol
LogP5.26
Rot. Bonds13

About 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid

11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid (PubChem CID 86170331) has the molecular formula C18H25IN4O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid.

Molecular Properties

Compound Name11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid
PubChem CID86170331
Molecular FormulaC18H25IN4O4
Molecular Weight488.33 g/mol
Exact Mass488.09
IUPAC Name11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid
SMILES[N-]=[N+]=Nc1cc(I)c(O)c(C(=O)NCCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C18H25IN4O4/c19-15-12-13(22-23-20)11-14(17(15)26)18(27)21-10-8-6-4-2-1-3-5-7-9-16(24)25/h11-12,26H,1-10H2,(H,21,27)(H,24,25)
InChIKeyLBWQUDMXIJCHQH-UHFFFAOYSA-N
XLogP5.26
TPSA135.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 55.26
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

12-[(2-azidooxybenzoyl)amino]dodecanoic acid
CID 70152578
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
CID 58150420
8-(4-azidophenyl)octanoic acid
CID 91667077
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091

Frequently Asked Questions

What is the IUPAC name of 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid?
The IUPAC name of 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid (CID 86170331) is 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid.
What is the SMILES notation for 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid?
The canonical SMILES for 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid is [N-]=[N+]=Nc1cc(I)c(O)c(C(=O)NCCCCCCCCCCC(=O)O)c1.
What is the InChIKey of 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid?
The InChIKey is LBWQUDMXIJCHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IN4O4/c19-15-12-13(22-23-20)11-14(17(15)26)18(27)21-10-8-6-4-2-1-3-5-7-9-16(24)25/h11-12,26H,1-10H2,(H,21,27)(H,24,25).
What are the key properties of 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid?
11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid has a molecular weight of 488.33 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid is sourced from PubChem (CID 86170331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).