2-amino-4-hydroxy-4-phenylmethoxybutanoic acid

C11H15NO4 — CID 130311408

IUPAC2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
SMILESNC(CC(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2,(H,14,15)
InChIKeyXBMPRSKKWJMENA-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.32
Rot. Bonds6

About 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid

2-amino-4-hydroxy-4-phenylmethoxybutanoic acid (PubChem CID 130311408) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
PubChem CID130311408
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
SMILESNC(CC(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2,(H,14,15)
InChIKeyXBMPRSKKWJMENA-UHFFFAOYSA-N
XLogP0.32
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
(1S)-2-amino-1-phenylmethoxyethanol
CID 153447781
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(2R)-2-amino-2-phenylmethoxyacetamide
CID 129192787
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
benzyl 2-amino-2-hydroxyacetate
CID 123342440
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid (CID 130311408) is 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid is NC(CC(O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid?
The InChIKey is XBMPRSKKWJMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2,(H,14,15).
What are the key properties of 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid?
2-amino-4-hydroxy-4-phenylmethoxybutanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 130311408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).