(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid

C12H15NO3 — CID 174455696

IUPAC(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid
SMILES[H]/N=C/C(CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c13-8-11(12(14)15)6-7-16-9-10-4-2-1-3-5-10/h1-5,8,11,13H,6-7,9H2,(H,14,15)/b13-8+
InChIKeyZAZUEKZZDBZCDR-MDWZMJQESA-N
MW221.26 g/mol
LogP1.94
Rot. Bonds7

About (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid

(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid (PubChem CID 174455696) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid
PubChem CID174455696
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid
SMILES[H]/N=C/C(CCOCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3/c13-8-11(12(14)15)6-7-16-9-10-4-2-1-3-5-10/h1-5,8,11,13H,6-7,9H2,(H,14,15)/b13-8+
InChIKeyZAZUEKZZDBZCDR-MDWZMJQESA-N
XLogP1.94
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
ethane-1,2-diimine;4-phenylmethoxybutane-1,2-diamine
CID 145217447
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
[(2R)-1-oxo-4-phenylmethoxybutan-2-yl] formate
CID 10922089
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid (CID 174455696) is (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid is [H]/N=C/C(CCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid?
The InChIKey is ZAZUEKZZDBZCDR-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15NO3/c13-8-11(12(14)15)6-7-16-9-10-4-2-1-3-5-10/h1-5,8,11,13H,6-7,9H2,(H,14,15)/b13-8+.
What are the key properties of (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid?
(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 174455696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).