2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid

C13H19NO4 — CID 21183090

IUPAC2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid
SMILESCC(O)C(N)(C(=O)O)C(C)OCc1ccccc1
InChIInChI=1S/C13H19NO4/c1-9(15)13(14,12(16)17)10(2)18-8-11-6-4-3-5-7-11/h3-7,9-10,15H,8,14H2,1-2H3,(H,16,17)
InChIKeyQLWFKOIQMHGGII-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.75
Rot. Bonds6

About 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid

2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid (PubChem CID 21183090) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid
PubChem CID21183090
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid
SMILESCC(O)C(N)(C(=O)O)C(C)OCc1ccccc1
InChIInChI=1S/C13H19NO4/c1-9(15)13(14,12(16)17)10(2)18-8-11-6-4-3-5-7-11/h3-7,9-10,15H,8,14H2,1-2H3,(H,16,17)
InChIKeyQLWFKOIQMHGGII-UHFFFAOYSA-N
XLogP0.75
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid?
The IUPAC name of 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid (CID 21183090) is 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid?
The canonical SMILES for 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid is CC(O)C(N)(C(=O)O)C(C)OCc1ccccc1.
What is the InChIKey of 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid?
The InChIKey is QLWFKOIQMHGGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(15)13(14,12(16)17)10(2)18-8-11-6-4-3-5-7-11/h3-7,9-10,15H,8,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid?
2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 21183090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).