[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate

C17H27NO3 — CID 135195253

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

About [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate

[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate (PubChem CID 135195253) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
PubChem CID135195253
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)c(C)c1
InChIInChI=1S/C17H27NO3/c1-10(2)16(13(5)21-17(19)12(4)18)15-8-7-14(20-6)9-11(15)3/h7-10,12-13,16H,18H2,1-6H3/t12-,13-,16+/m0/s1
InChIKeyXTUZWUQVHUBSPT-HEHGZKQESA-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 [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-3-(4-methoxy-2-methylphenyl)butan-2-yl] (2S)-2-amino-3-methylbutanoate
CID 139473087
[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
CID 135195220
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463942
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
(2S,3R)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-4-methylpentanoic acid
CID 40558826
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
(4-methoxy-2-methylphenyl)-(5-methylfuran-2-yl)methanamine
CID 43464444
2-methoxy-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-ol
CID 116711995

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate (CID 135195253) is [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate is COc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)c(C)c1.
What is the InChIKey of [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is XTUZWUQVHUBSPT-HEHGZKQESA-N. The full InChI is InChI=1S/C17H27NO3/c1-10(2)16(13(5)21-17(19)12(4)18)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 [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate 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 [(2S,3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 135195253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).