3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

C23H29N2O6P — CID 23852868

IUPAC3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(C1CCCCC1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1cccnc1
InChIInChI=1S/C23H29N2O6P/c26-22(27)13-21(19-5-2-1-3-6-19)25(23(28)20-7-4-12-24-14-20)15-17-8-10-18(11-9-17)16-32(29,30)31/h4,7-12,14,19,21H,1-3,5-6,13,15-16H2,(H,26,27)(H2,29,30,31)
InChIKeyCNGQRPAQTSFLON-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.83
Rot. Bonds9

About 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (PubChem CID 23852868) has the molecular formula C23H29N2O6P and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
PubChem CID23852868
Molecular FormulaC23H29N2O6P
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CC(C1CCCCC1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1cccnc1
InChIInChI=1S/C23H29N2O6P/c26-22(27)13-21(19-5-2-1-3-6-19)25(23(28)20-7-4-12-24-14-20)15-17-8-10-18(11-9-17)16-32(29,30)31/h4,7-12,14,19,21H,1-3,5-6,13,15-16H2,(H,26,27)(H2,29,30,31)
InChIKeyCNGQRPAQTSFLON-UHFFFAOYSA-N
XLogP3.83
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid
CID 23734342
N-[(1S)-1-cycloheptyl-2-hydroxyethyl]pyridine-3-carboxamide
CID 141444032
N-[2-(cyclopentylamino)ethyl]pyridine-3-carboxamide
CID 3267981
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyrazin-2-ylethyl]benzamide
CID 166332781
3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 23792288
N-cyclopentylpyridine-3-carboxamide
CID 805532
N-(2-amino-1-cyclopentylethyl)pyridine-3-carboxamide
CID 106737538
2-[cycloheptyl(pyridin-3-ylmethyl)amino]acetic acid
CID 46993000
N-[2-(cyclopentylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705401
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)pyridine-3-carboxamide
CID 61123796
1-cyclohexyl-1-hydroxy-3-pyridin-3-ylpropan-2-one
CID 103457420
N-(4-phenylbutan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796391

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (CID 23852868) is 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is O=C(O)CC(C1CCCCC1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1cccnc1.
What is the InChIKey of 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is CNGQRPAQTSFLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O6P/c26-22(27)13-21(19-5-2-1-3-6-19)25(23(28)20-7-4-12-24-14-20)15-17-8-10-18(11-9-17)16-32(29,30)31/h4,7-12,14,19,21H,1-3,5-6,13,15-16H2,(H,26,27)(H2,29,30,31).
What are the key properties of 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 460.47 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 23852868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).