[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate

C16H25NO2 — CID 135195212

IUPAC[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)cc1
InChIInChI=1S/C16H25NO2/c1-10(2)15(13(5)19-16(18)12(4)17)14-8-6-11(3)7-9-14/h6-10,12-13,15H,17H2,1-5H3/t12-,13-,15+/m0/s1
InChIKeyQYTDFZFRQZRWAC-KCQAQPDRSA-N
MW263.38 g/mol
LogP3.01
Rot. Bonds5

About [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate

[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate (PubChem CID 135195212) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate
PubChem CID135195212
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)cc1
InChIInChI=1S/C16H25NO2/c1-10(2)15(13(5)19-16(18)12(4)17)14-8-6-11(3)7-9-14/h6-10,12-13,15H,17H2,1-5H3/t12-,13-,15+/m0/s1
InChIKeyQYTDFZFRQZRWAC-KCQAQPDRSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
[(1R,2S)-1-(4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-aminopropanoate
CID 121463946
[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463927
(2S)-2-amino-N-[1-(4-methylphenyl)ethyl]propanamide
CID 61147129
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731
(2R)-2-amino-3-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81357169
2-amino-3-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 81356918
(2R)-2-amino-3-methyl-N-[1-(4-methylphenyl)ethyl]butanamide
CID 79012258
[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate
CID 142400328
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate (CID 135195212) is [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate is Cc1ccc([C@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)cc1.
What is the InChIKey of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is QYTDFZFRQZRWAC-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)15(13(5)19-16(18)12(4)17)14-8-6-11(3)7-9-14/h6-10,12-13,15H,17H2,1-5H3/t12-,13-,15+/m0/s1.
What are the key properties of [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate?
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 263.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 135195212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).