[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate

C17H27NO3 — CID 139473087

IUPAC[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCOc1ccc([C@@H](C)[C@@H](C)OC(=O)[C@@H](N)C(C)C)c(C)c1
InChIInChI=1S/C17H27NO3/c1-10(2)16(18)17(19)21-13(5)12(4)15-8-7-14(20-6)9-11(15)3/h7-10,12-13,16H,18H2,1-6H3/t12-,13+,16-/m0/s1
InChIKeyZDSUNUMFKYZKPQ-ZENOOKHLSA-N
MW293.41 g/mol
LogP3.02
Rot. Bonds6

About [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 139473087) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID139473087
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCOc1ccc([C@@H](C)[C@@H](C)OC(=O)[C@@H](N)C(C)C)c(C)c1
InChIInChI=1S/C17H27NO3/c1-10(2)16(18)17(19)21-13(5)12(4)15-8-7-14(20-6)9-11(15)3/h7-10,12-13,16H,18H2,1-6H3/t12-,13+,16-/m0/s1
InChIKeyZDSUNUMFKYZKPQ-ZENOOKHLSA-N
XLogP3.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195253
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139473102
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
2-[1-(4-methoxy-2-methylphenyl)ethyl]propane-1,3-diamine
CID 83936405
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
2-methoxy-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-ol
CID 116711995
(1R,2S)-1-amino-1-(4-methoxy-2-methylphenyl)butan-2-ol
CID 171265166
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
1-(4-methoxy-2-methylphenyl)-2-methylsulfonylpropan-1-ol
CID 113422305

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate (CID 139473087) is [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate is COc1ccc([C@@H](C)[C@@H](C)OC(=O)[C@@H](N)C(C)C)c(C)c1.
What is the InChIKey of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZDSUNUMFKYZKPQ-ZENOOKHLSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10(2)16(18)17(19)21-13(5)12(4)15-8-7-14(20-6)9-11(15)3/h7-10,12-13,16H,18H2,1-6H3/t12-,13+,16-/m0/s1.
What are the key properties of [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 293.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 139473087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).