methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate

C16H25NO3 — CID 124890314

IUPACmethyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate
SMILESCOC(=O)[C@](C)(O)CN[C@H](c1ccccc1C)C(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)14(13-9-7-6-8-12(13)3)17-10-16(4,19)15(18)20-5/h6-9,11,14,17,19H,10H2,1-5H3/t14-,16+/m0/s1
InChIKeyQZDJRWJHWXVHNG-GOEBONIOSA-N
MW279.38 g/mol
LogP2.21
Rot. Bonds6

About methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate

methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate (PubChem CID 124890314) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate
PubChem CID124890314
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate
SMILESCOC(=O)[C@](C)(O)CN[C@H](c1ccccc1C)C(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)14(13-9-7-6-8-12(13)3)17-10-16(4,19)15(18)20-5/h6-9,11,14,17,19H,10H2,1-5H3/t14-,16+/m0/s1
InChIKeyQZDJRWJHWXVHNG-GOEBONIOSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 113436506
methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
methyl 3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-hydroxy-2-methylpropanoate
CID 104644203
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-1-(2-methylphenyl)propyl]urea
CID 111506259
methyl 2-hydroxy-2-methyl-3-(1-thiophen-2-ylpropan-2-ylamino)propanoate
CID 104644473
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
methyl 2-hydroxy-3-(1-methoxypropan-2-ylamino)-2-methylpropanoate
CID 104643639
2-(2-methoxyethylamino)-N-[2-methyl-1-(2-methylphenyl)propyl]acetamide;hydrochloride
CID 119782792
2,3-dimethyl-1-[[(1S)-1-(2-methylphenyl)ethyl]amino]butan-2-ol
CID 104930531
methyl 2-hydroxy-3-(4-hydroxybutan-2-ylamino)-2-methylpropanoate
CID 104644967
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate (CID 124890314) is methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate is COC(=O)[C@](C)(O)CN[C@H](c1ccccc1C)C(C)C.
What is the InChIKey of methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate?
The InChIKey is QZDJRWJHWXVHNG-GOEBONIOSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)14(13-9-7-6-8-12(13)3)17-10-16(4,19)15(18)20-5/h6-9,11,14,17,19H,10H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate?
methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate is sourced from PubChem (CID 124890314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).