3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid

C24H24N2O5 — CID 150495629

IUPAC3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid
SMILESCc1c(COc2ccc(CNCCC(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C24H24N2O5/c1-17-20(8-5-9-21(17)19-6-3-2-4-7-19)16-31-23-11-10-18(14-22(23)26(29)30)15-25-13-12-24(27)28/h2-11,14,25H,12-13,15-16H2,1H3,(H,27,28)
InChIKeyHWSNLXBQSRPLMC-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.71
Rot. Bonds10

About 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid

3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid (PubChem CID 150495629) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid
PubChem CID150495629
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid
SMILESCc1c(COc2ccc(CNCCC(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C24H24N2O5/c1-17-20(8-5-9-21(17)19-6-3-2-4-7-19)16-31-23-11-10-18(14-22(23)26(29)30)15-25-13-12-24(27)28/h2-11,14,25H,12-13,15-16H2,1H3,(H,27,28)
InChIKeyHWSNLXBQSRPLMC-UHFFFAOYSA-N
XLogP4.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
2-Methyl-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propane-1,3-diol
CID 149610749
N-(furan-3-ylmethyl)-1-[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methanamine
CID 149687113
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propane-1,3-diol
CID 149687313
2-Methyl-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propan-2-ol
CID 149728083
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]ethanol
CID 150469088
(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxylic acid
CID 150565018
2-[3-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol
CID 151608912
N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]ethyl]acetamide
CID 152464612
(2S)-N-(2-hydroxyethyl)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide
CID 153532984
(2S)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carboxamide
CID 153532985
(2S)-N-(2-hydroxy-2-methylpropyl)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carboxamide
CID 153532988

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid (CID 150495629) is 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid is Cc1c(COc2ccc(CNCCC(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid?
The InChIKey is HWSNLXBQSRPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-17-20(8-5-9-21(17)19-6-3-2-4-7-19)16-31-23-11-10-18(14-22(23)26(29)30)15-25-13-12-24(27)28/h2-11,14,25H,12-13,15-16H2,1H3,(H,27,28).
What are the key properties of 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid?
3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid has a molecular weight of 420.47 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propanoic acid is sourced from PubChem (CID 150495629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).