3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid

C12H16N2O5 — CID 82215993

IUPAC3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-13(6-5-12(16)17)8-11(15)9-3-2-4-10(7-9)14(18)19/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyVAEIAFXSSIZTTK-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.03
Rot. Bonds7

About 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid

3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid (PubChem CID 82215993) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
PubChem CID82215993
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-13(6-5-12(16)17)8-11(15)9-3-2-4-10(7-9)14(18)19/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyVAEIAFXSSIZTTK-UHFFFAOYSA-N
XLogP1.03
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 3076581

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid (CID 82215993) is 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid?
The InChIKey is VAEIAFXSSIZTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13(6-5-12(16)17)8-11(15)9-3-2-4-10(7-9)14(18)19/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid?
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82215993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).