4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid

C12H16N2O6 — CID 82348827

IUPAC4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6/c1-13-8(6-11(15)16)12(17)7-3-4-10(20-2)9(5-7)14(18)19/h3-5,8,12-13,17H,6H2,1-2H3,(H,15,16)
InChIKeyYZOUNJACJREHBM-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.70
Rot. Bonds7

About 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid

4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid (PubChem CID 82348827) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
PubChem CID82348827
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
SMILESCNC(CC(=O)O)C(O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6/c1-13-8(6-11(15)16)12(17)7-3-4-10(20-2)9(5-7)14(18)19/h3-5,8,12-13,17H,6H2,1-2H3,(H,15,16)
InChIKeyYZOUNJACJREHBM-UHFFFAOYSA-N
XLogP0.70
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.70
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

4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
CID 82348116
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid?
The IUPAC name of 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid (CID 82348827) is 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid is CNC(CC(=O)O)C(O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid?
The InChIKey is YZOUNJACJREHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-13-8(6-11(15)16)12(17)7-3-4-10(20-2)9(5-7)14(18)19/h3-5,8,12-13,17H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid?
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid is sourced from PubChem (CID 82348827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).