4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid

C24H33N3O5 — CID 67736964

IUPAC4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid
SMILESCCCCCCC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H33N3O5/c1-3-4-5-6-7-20(16(2)12-17-8-10-18(11-9-17)23(29)30)22(28)27-21(24(31)32)13-19-14-25-15-26-19/h8-11,14-16,20-21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyGFURSTYWJSJRNV-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.69
Rot. Bonds14

About 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid

4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid (PubChem CID 67736964) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid
PubChem CID67736964
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid
SMILESCCCCCCC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H33N3O5/c1-3-4-5-6-7-20(16(2)12-17-8-10-18(11-9-17)23(29)30)22(28)27-21(24(31)32)13-19-14-25-15-26-19/h8-11,14-16,20-21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyGFURSTYWJSJRNV-UHFFFAOYSA-N
XLogP3.69
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid
CID 67736969
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 46879273
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107
(2S)-2-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]octanoic acid
CID 59101024
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 101464053
(2S)-2-[[(2S)-2-(hexoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14890086
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 65229461
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid?
The IUPAC name of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid (CID 67736964) is 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid.
What is the SMILES notation for 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid?
The canonical SMILES for 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid is CCCCCCC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid?
The InChIKey is GFURSTYWJSJRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-3-4-5-6-7-20(16(2)12-17-8-10-18(11-9-17)23(29)30)22(28)27-21(24(31)32)13-19-14-25-15-26-19/h8-11,14-16,20-21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid?
4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid has a molecular weight of 443.54 g/mol, XLogP of 3.69, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid is sourced from PubChem (CID 67736964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).