3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid

C14H19NO5 — CID 77323942

IUPAC3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)C(N)(c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-13(2,3)20-12(19)14(15,10(16)11(17)18)9-7-5-4-6-8-9/h4-8,10,16H,15H2,1-3H3,(H,17,18)
InChIKeyYGPZJESERIZNIY-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds4

About 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid

3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid (PubChem CID 77323942) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
PubChem CID77323942
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)C(N)(c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-13(2,3)20-12(19)14(15,10(16)11(17)18)9-7-5-4-6-8-9/h4-8,10,16H,15H2,1-3H3,(H,17,18)
InChIKeyYGPZJESERIZNIY-UHFFFAOYSA-N
XLogP0.63
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
CID 67941966
ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate
CID 11114188
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-naphthalen-2-yl-3-oxopropanoic acid
CID 57348993
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid?
The IUPAC name of 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid (CID 77323942) is 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid.
What is the SMILES notation for 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid?
The canonical SMILES for 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid is CC(C)(C)OC(=O)C(N)(c1ccccc1)C(O)C(=O)O.
What is the InChIKey of 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid?
The InChIKey is YGPZJESERIZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-13(2,3)20-12(19)14(15,10(16)11(17)18)9-7-5-4-6-8-9/h4-8,10,16H,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid?
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid is sourced from PubChem (CID 77323942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).