2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate

C15H23NO3 — CID 167240933

IUPAC2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
SMILESCc1ccc(C[C@](C)(N)C(=O)OCC(C)C)cc1O
InChIInChI=1S/C15H23NO3/c1-10(2)9-19-14(18)15(4,16)8-12-6-5-11(3)13(17)7-12/h5-7,10,17H,8-9,16H2,1-4H3/t15-/m0/s1
InChIKeyUBXWOOZDQYYOFH-HNNXBMFYSA-N
MW265.35 g/mol
LogP2.16
Rot. Bonds5

About 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate

2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate (PubChem CID 167240933) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
PubChem CID167240933
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
SMILESCc1ccc(C[C@](C)(N)C(=O)OCC(C)C)cc1O
InChIInChI=1S/C15H23NO3/c1-10(2)9-19-14(18)15(4,16)8-12-6-5-11(3)13(17)7-12/h5-7,10,17H,8-9,16H2,1-4H3/t15-/m0/s1
InChIKeyUBXWOOZDQYYOFH-HNNXBMFYSA-N
XLogP2.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
CID 70587977
2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate
CID 70587791
5-(2-hydroxy-3-methylbutyl)-2-methylphenol
CID 129174198
2-methyl-5-(propan-2-yloxymethyl)phenol
CID 117222042
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
CID 21035535

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate?
The IUPAC name of 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate (CID 167240933) is 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate is Cc1ccc(C[C@](C)(N)C(=O)OCC(C)C)cc1O.
What is the InChIKey of 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate?
The InChIKey is UBXWOOZDQYYOFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)9-19-14(18)15(4,16)8-12-6-5-11(3)13(17)7-12/h5-7,10,17H,8-9,16H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate?
2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate has a molecular weight of 265.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 167240933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).