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

C26H28N2O6 — CID 175019510

IUPACmethyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
SMILESCOC(=O)C(NCc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C26H28N2O6/c1-17-21(10-7-11-22(17)20-8-5-4-6-9-20)16-34-24-13-12-19(14-23(24)28(31)32)15-27-25(18(2)29)26(30)33-3/h4-14,18,25,27,29H,15-16H2,1-3H3
InChIKeyUTYYKHLSDPGMRL-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.16
Rot. Bonds10

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

methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate (PubChem CID 175019510) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
PubChem CID175019510
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namemethyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
SMILESCOC(=O)C(NCc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C26H28N2O6/c1-17-21(10-7-11-22(17)20-8-5-4-6-9-20)16-34-24-13-12-19(14-23(24)28(31)32)15-27-25(18(2)29)26(30)33-3/h4-14,18,25,27,29H,15-16H2,1-3H3
InChIKeyUTYYKHLSDPGMRL-UHFFFAOYSA-N
XLogP4.16
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
CID 175023263
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110
(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 178074742
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide
CID 91310499
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
CID 164575777

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate (CID 175019510) is methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate is COC(=O)C(NCc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1)C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate?
The InChIKey is UTYYKHLSDPGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17-21(10-7-11-22(17)20-8-5-4-6-9-20)16-34-24-13-12-19(14-23(24)28(31)32)15-27-25(18(2)29)26(30)33-3/h4-14,18,25,27,29H,15-16H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate?
methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate has a molecular weight of 464.52 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate is sourced from PubChem (CID 175019510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).