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

C25H26N2O6 — CID 175023263

IUPAC3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
SMILESCc1c(COc2ccc(CNC(C(=O)O)C(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C25H26N2O6/c1-16-20(9-6-10-21(16)19-7-4-3-5-8-19)15-33-23-12-11-18(13-22(23)27(31)32)14-26-24(17(2)28)25(29)30/h3-13,17,24,26,28H,14-15H2,1-2H3,(H,29,30)
InChIKeyMWEDFEMCCVQHQI-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.07
Rot. Bonds10

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

3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid (PubChem CID 175023263) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
PubChem CID175023263
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
SMILESCc1c(COc2ccc(CNC(C(=O)O)C(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C25H26N2O6/c1-16-20(9-6-10-21(16)19-7-4-3-5-8-19)15-33-23-12-11-18(13-22(23)27(31)32)14-26-24(17(2)28)25(29)30/h3-13,17,24,26,28H,14-15H2,1-2H3,(H,29,30)
InChIKeyMWEDFEMCCVQHQI-UHFFFAOYSA-N
XLogP4.07
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
CID 175019510
(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 178074742
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110
(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid
CID 175909373
2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135361447
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
(2R,3S)-2-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxybutanoic acid
CID 142298888
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
(2S,3S)-2-[[4-[[3-[3-[[4-[[[(1S,2S)-1-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 167074095
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
CID 134305061
2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
CID 120509485
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-nitrophenyl]methylamino]-3-hydroxybutanoic acid
CID 169101337

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid (CID 175023263) is 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid is Cc1c(COc2ccc(CNC(C(=O)O)C(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid?
The InChIKey is MWEDFEMCCVQHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-16-20(9-6-10-21(16)19-7-4-3-5-8-19)15-33-23-12-11-18(13-22(23)27(31)32)14-26-24(17(2)28)25(29)30/h3-13,17,24,26,28H,14-15H2,1-2H3,(H,29,30).
What are the key properties of 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid?
3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid has a molecular weight of 450.49 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid is sourced from PubChem (CID 175023263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).