methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate

C15H21NO6 — CID 141436930

IUPACmethyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
SMILESCCCCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OOC
InChIInChI=1S/C15H21NO6/c1-3-4-9-21-15(19)16-13(14(18)22-20-2)10-11-5-7-12(17)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,19)/t13-/m1/s1
InChIKeyUTUVWEAENQLBLC-CYBMUJFWSA-N
MW311.33 g/mol
LogP1.93
Rot. Bonds8

About methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate

methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate (PubChem CID 141436930) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate.

Molecular Properties

Compound Namemethyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
PubChem CID141436930
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
SMILESCCCCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OOC
InChIInChI=1S/C15H21NO6/c1-3-4-9-21-15(19)16-13(14(18)22-20-2)10-11-5-7-12(17)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,19)/t13-/m1/s1
InChIKeyUTUVWEAENQLBLC-CYBMUJFWSA-N
XLogP1.93
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate?
The IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate (CID 141436930) is methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate.
What is the SMILES notation for methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate?
The canonical SMILES for methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate is CCCCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OOC.
What is the InChIKey of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate?
The InChIKey is UTUVWEAENQLBLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO6/c1-3-4-9-21-15(19)16-13(14(18)22-20-2)10-11-5-7-12(17)8-6-11/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,19)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate?
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate has a molecular weight of 311.33 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate is sourced from PubChem (CID 141436930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).