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

C15H21NO5 — CID 70253873

IUPACmethyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H21NO5/c1-3-4-9-21-15(19)16-13(14(18)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
InChIKeyWPMQPKXJTAPLMT-CYBMUJFWSA-N
MW295.34 g/mol
LogP2.00
Rot. Bonds7

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

methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 70253873) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID70253873
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H21NO5/c1-3-4-9-21-15(19)16-13(14(18)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
InChIKeyWPMQPKXJTAPLMT-CYBMUJFWSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
CID 141436930
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
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
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
CID 131740234
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate
CID 53355171
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate (CID 70253873) is methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate is CCCCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WPMQPKXJTAPLMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-4-9-21-15(19)16-13(14(18)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)propanoate?
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 295.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 70253873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).