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

C25H25N2O8P — CID 23790606

IUPAC3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)N(Cc2ccc(CP(=O)(O)O)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H25N2O8P/c1-17-3-2-4-21(13-17)23(14-24(28)29)26(25(30)20-9-11-22(12-10-20)27(31)32)15-18-5-7-19(8-6-18)16-36(33,34)35/h2-13,23H,14-16H2,1H3,(H,28,29)(H2,33,34,35)
InChIKeyCANGEPWCKWKOKU-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.44
Rot. Bonds10

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

3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid (PubChem CID 23790606) has the molecular formula C25H25N2O8P and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
PubChem CID23790606
Molecular FormulaC25H25N2O8P
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
SMILESCc1cccc(C(CC(=O)O)N(Cc2ccc(CP(=O)(O)O)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H25N2O8P/c1-17-3-2-4-21(13-17)23(14-24(28)29)26(25(30)20-9-11-22(12-10-20)27(31)32)15-18-5-7-19(8-6-18)16-36(33,34)35/h2-13,23H,14-16H2,1H3,(H,28,29)(H2,33,34,35)
InChIKeyCANGEPWCKWKOKU-UHFFFAOYSA-N
XLogP4.44
TPSA158.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855937
3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23882208
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
CID 46057145
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(3-methylphenyl)methyl]benzamide
CID 118246688
2,2-bis(3-methylphenyl)ethylphosphonic acid
CID 118195001
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
(4-nitrophenyl)methyl-phenylphosphinic acid
CID 10446198
(2S)-2-[bis[(4-nitrophenyl)methyl]amino]butanedioic acid
CID 22898494
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
CID 63074046

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid (CID 23790606) is 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid is Cc1cccc(C(CC(=O)O)N(Cc2ccc(CP(=O)(O)O)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
The InChIKey is CANGEPWCKWKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O8P/c1-17-3-2-4-21(13-17)23(14-24(28)29)26(25(30)20-9-11-22(12-10-20)27(31)32)15-18-5-7-19(8-6-18)16-36(33,34)35/h2-13,23H,14-16H2,1H3,(H,28,29)(H2,33,34,35).
What are the key properties of 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid has a molecular weight of 512.46 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23790606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).