3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid

C24H30NO6P — CID 23734342

IUPAC3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(C1CCCCC1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C24H30NO6P/c26-23(27)15-22(20-7-3-1-4-8-20)25(24(28)21-9-5-2-6-10-21)16-18-11-13-19(14-12-18)17-32(29,30)31/h2,5-6,9-14,20,22H,1,3-4,7-8,15-17H2,(H,26,27)(H2,29,30,31)
InChIKeyRZFOMVBCMDYXIH-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.43
Rot. Bonds9

About 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid

3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23734342) has the molecular formula C24H30NO6P and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23734342
Molecular FormulaC24H30NO6P
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC Name3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(C1CCCCC1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C24H30NO6P/c26-23(27)15-22(20-7-3-1-4-8-20)25(24(28)21-9-5-2-6-10-21)16-18-11-13-19(14-12-18)17-32(29,30)31/h2,5-6,9-14,20,22H,1,3-4,7-8,15-17H2,(H,26,27)(H2,29,30,31)
InChIKeyRZFOMVBCMDYXIH-UHFFFAOYSA-N
XLogP4.43
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23852868
N-benzyl-N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxoethyl]benzamide
CID 22941487
[4-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]methylphosphonic acid
CID 23877767
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855937
3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 23792288
3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
CID 23790606
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyrazin-2-ylethyl]benzamide
CID 166332781
N-benzyl-N-[2-(cyclohexylamino)-1-(6-methylcyclohex-3-en-1-yl)-2-oxoethyl]benzamide
CID 166332777
3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032290
N-benzyl-4-chloro-N-[(1S)-1-cyclopropylethyl]benzamide
CID 92643816
3-[benzyl(hydroxy)phosphoryl]-2-cyclohexyl-3-phenylpropanoic acid
CID 19357793

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid (CID 23734342) is 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid is O=C(O)CC(C1CCCCC1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1ccccc1.
What is the InChIKey of 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is RZFOMVBCMDYXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30NO6P/c26-23(27)15-22(20-7-3-1-4-8-20)25(24(28)21-9-5-2-6-10-21)16-18-11-13-19(14-12-18)17-32(29,30)31/h2,5-6,9-14,20,22H,1,3-4,7-8,15-17H2,(H,26,27)(H2,29,30,31).
What are the key properties of 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid?
3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 459.48 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23734342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).