1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate

C15H21NO5 — CID 67174815

IUPAC1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
SMILESCOC(=O)CC(N)(C(=O)OC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(18)20-4)10-5-7-11(17)8-6-10/h5-8,17H,9,16H2,1-4H3
InChIKeyRXKNWGZRUSJSLK-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.45
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate

1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate (PubChem CID 67174815) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
PubChem CID67174815
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
SMILESCOC(=O)CC(N)(C(=O)OC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(18)20-4)10-5-7-11(17)8-6-10/h5-8,17H,9,16H2,1-4H3
InChIKeyRXKNWGZRUSJSLK-UHFFFAOYSA-N
XLogP1.45
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68717374
methyl 3,3-bis(4-hydroxyphenyl)butanoate
CID 54082029
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
CID 102312983
methyl 2-hydroxy-2-(4-hydroxyphenyl)propanoate
CID 572033
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-3-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 174451830
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87297605

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate (CID 67174815) is 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate is COC(=O)CC(N)(C(=O)OC(C)(C)C)c1ccc(O)cc1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate?
The InChIKey is RXKNWGZRUSJSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)15(16,9-12(18)20-4)10-5-7-11(17)8-6-10/h5-8,17H,9,16H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate?
1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate has a molecular weight of 295.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate is sourced from PubChem (CID 67174815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).