2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid

C15H21NO5 — CID 22557178

IUPAC2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
SMILESCC(C)(C)OC(=O)C(N)(COCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,12(17)18)10-20-9-11-7-5-4-6-8-11/h4-8H,9-10,16H2,1-3H3,(H,17,18)
InChIKeyJAIXFIUUYXEPCE-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.33
Rot. Bonds6

About 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid

2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid (PubChem CID 22557178) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
PubChem CID22557178
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
SMILESCC(C)(C)OC(=O)C(N)(COCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,12(17)18)10-20-9-11-7-5-4-6-8-11/h4-8H,9-10,16H2,1-3H3,(H,17,18)
InChIKeyJAIXFIUUYXEPCE-UHFFFAOYSA-N
XLogP1.33
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
tert-butyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67345917
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
CID 19779089
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid?
The IUPAC name of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid (CID 22557178) is 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid is CC(C)(C)OC(=O)C(N)(COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid?
The InChIKey is JAIXFIUUYXEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,12(17)18)10-20-9-11-7-5-4-6-8-11/h4-8H,9-10,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid?
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid is sourced from PubChem (CID 22557178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).