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

C14H19NO5 — CID 68717374

IUPAC3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
SMILESCOC(=O)C(N)(C(=O)OC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C14H19NO5/c1-13(2,3)20-12(18)14(15,11(17)19-4)9-5-7-10(16)8-6-9/h5-8,16H,15H2,1-4H3
InChIKeyWIOYHRSLVKRZHU-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.06
Rot. Bonds3

About 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate (PubChem CID 68717374) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
PubChem CID68717374
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
SMILESCOC(=O)C(N)(C(=O)OC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C14H19NO5/c1-13(2,3)20-12(18)14(15,11(17)19-4)9-5-7-10(16)8-6-9/h5-8,16H,15H2,1-4H3
InChIKeyWIOYHRSLVKRZHU-UHFFFAOYSA-N
XLogP1.06
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
CID 57082417
1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68730894
1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
CID 67174815
methyl 2-hydroxy-2-(4-hydroxyphenyl)propanoate
CID 572033
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 97304467
2-(4-acetamidophenyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 68620555
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
CID 101249445
(2S)-2-amino-2-(4-hydroxyphenyl)propanamide
CID 68535967
tert-butyl N-[1-hydroxy-2-(4-hydroxyphenyl)propan-2-yl]carbamate
CID 70199501
methyl 2-anilino-2-(4-hydroxyphenyl)propanoate
CID 60991506

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate (CID 68717374) is 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate is COC(=O)C(N)(C(=O)OC(C)(C)C)c1ccc(O)cc1.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
The InChIKey is WIOYHRSLVKRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-13(2,3)20-12(18)14(15,11(17)19-4)9-5-7-10(16)8-6-9/h5-8,16H,15H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate is sourced from PubChem (CID 68717374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).