3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid

C25H38N6O4 — CID 23736170

IUPAC3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
SMILESCC(C)(C)CC(C)(C)n1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H38N6O4/c1-24(2,3)16-25(4,5)30-23(27-28-29-30)22(18-12-9-13-19(14-18)31(34)35)26-20(15-21(32)33)17-10-7-6-8-11-17/h9,12-14,17,20,22,26H,6-8,10-11,15-16H2,1-5H3,(H,32,33)
InChIKeyNTYFQIVQSUNXRD-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.86
Rot. Bonds10

About 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid

3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid (PubChem CID 23736170) has the molecular formula C25H38N6O4 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
PubChem CID23736170
Molecular FormulaC25H38N6O4
Molecular Weight486.62 g/mol
Exact Mass486.30
IUPAC Name3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
SMILESCC(C)(C)CC(C)(C)n1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H38N6O4/c1-24(2,3)16-25(4,5)30-23(27-28-29-30)22(18-12-9-13-19(14-18)31(34)35)26-20(15-21(32)33)17-10-7-6-8-11-17/h9,12-14,17,20,22,26H,6-8,10-11,15-16H2,1-5H3,(H,32,33)
InChIKeyNTYFQIVQSUNXRD-UHFFFAOYSA-N
XLogP4.86
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
CID 23854089
3-cyclohexyl-3-[[(1-cyclohexyltetrazol-5-yl)-(4-nitrophenyl)methyl]amino]propanoic acid
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CID 23938026
3-[[(1-butyltetrazol-5-yl)-(4-methoxycarbonylphenyl)methyl]amino]-3-cyclohexylpropanoic acid
CID 23932668
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CID 81387591
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
4-N-[(1-butyltetrazol-5-yl)-(3-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23904250
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CID 119591325
3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid (CID 23736170) is 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid is CC(C)(C)CC(C)(C)n1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
The InChIKey is NTYFQIVQSUNXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4/c1-24(2,3)16-25(4,5)30-23(27-28-29-30)22(18-12-9-13-19(14-18)31(34)35)26-20(15-21(32)33)17-10-7-6-8-11-17/h9,12-14,17,20,22,26H,6-8,10-11,15-16H2,1-5H3,(H,32,33).
What are the key properties of 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid has a molecular weight of 486.62 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[(3-nitrophenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 23736170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).