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

C14H19NO5 — CID 68730894

IUPAC1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
SMILESCCCCOC(=O)C(N)(C(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C14H19NO5/c1-3-4-9-20-13(18)14(15,12(17)19-2)10-5-7-11(16)8-6-10/h5-8,16H,3-4,9,15H2,1-2H3
InChIKeyYYQKUGMOPOVEIP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.06
Rot. Bonds6

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

1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate (PubChem CID 68730894) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
PubChem CID68730894
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
SMILESCCCCOC(=O)C(N)(C(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C14H19NO5/c1-3-4-9-20-13(18)14(15,12(17)19-2)10-5-7-11(16)8-6-10/h5-8,16H,3-4,9,15H2,1-2H3
InChIKeyYYQKUGMOPOVEIP-UHFFFAOYSA-N
XLogP1.06
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68717374
propyl 2,2-bis(4-hydroxyphenyl)propanoate
CID 139611231
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
propyl 2,2-bis(4-hydroxyphenyl)pentanoate
CID 139611128
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
(2R)-2-amino-3-butoxy-3-oxo-2-thiophen-2-ylpropanoic acid
CID 69325181
2-(4-hydroxyphenyl)-2-methoxyhexanamide
CID 91014466
methyl 2-(4-hydroxyphenyl)-2-(propylamino)butanoate
CID 60797022

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
The IUPAC name of 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate (CID 68730894) is 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
The canonical SMILES for 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate is CCCCOC(=O)C(N)(C(=O)OC)c1ccc(O)cc1.
What is the InChIKey of 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
The InChIKey is YYQKUGMOPOVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-4-9-20-13(18)14(15,12(17)19-2)10-5-7-11(16)8-6-10/h5-8,16H,3-4,9,15H2,1-2H3.
What are the key properties of 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate?
1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate is sourced from PubChem (CID 68730894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).