3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid

C22H26NO6P — CID 23855937

IUPAC3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)N(Cc2ccc(CP(=O)(O)O)cc2)C(=O)C2CC2)c1
InChIInChI=1S/C22H26NO6P/c1-15-3-2-4-19(11-15)20(12-21(24)25)23(22(26)18-9-10-18)13-16-5-7-17(8-6-16)14-30(27,28)29/h2-8,11,18,20H,9-10,12-14H2,1H3,(H,24,25)(H2,27,28,29)
InChIKeyLUSHVVAXZZMNKM-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.63
Rot. Bonds9

About 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid

3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23855937) has the molecular formula C22H26NO6P and a molecular weight of 431.43 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23855937
Molecular FormulaC22H26NO6P
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Name3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)N(Cc2ccc(CP(=O)(O)O)cc2)C(=O)C2CC2)c1
InChIInChI=1S/C22H26NO6P/c1-15-3-2-4-19(11-15)20(12-21(24)25)23(22(26)18-9-10-18)13-16-5-7-17(8-6-16)14-30(27,28)29/h2-8,11,18,20H,9-10,12-14H2,1H3,(H,24,25)(H2,27,28,29)
InChIKeyLUSHVVAXZZMNKM-UHFFFAOYSA-N
XLogP3.63
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.63
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-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23882208
3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
CID 23790606
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
CID 63074046
N-benzyl-1-(3-methylbenzoyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 113005476
2,2-bis(3-methylphenyl)ethylphosphonic acid
CID 118195001
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide
CID 59642236
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylcyclohexane-1,4-dicarboxamide;ethane
CID 143136668
3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133126
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 135366625

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23855937) is 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)N(Cc2ccc(CP(=O)(O)O)cc2)C(=O)C2CC2)c1.
What is the InChIKey of 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is LUSHVVAXZZMNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO6P/c1-15-3-2-4-19(11-15)20(12-21(24)25)23(22(26)18-9-10-18)13-16-5-7-17(8-6-16)14-30(27,28)29/h2-8,11,18,20H,9-10,12-14H2,1H3,(H,24,25)(H2,27,28,29).
What are the key properties of 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 431.43 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23855937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).