[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate

C22H29NO2 — CID 121463927

IUPAC[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(C(c2ccc(C)c(C)c2)[C@H](C)OC(=O)[C@H](C)N)cc1C
InChIInChI=1S/C22H29NO2/c1-13-7-9-19(11-15(13)3)21(18(6)25-22(24)17(5)23)20-10-8-14(2)16(4)12-20/h7-12,17-18,21H,23H2,1-6H3/t17-,18-/m0/s1
InChIKeyCASTUIAYPIGNAU-ROUUACIJSA-N
MW339.48 g/mol
LogP4.33
Rot. Bonds5

About [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate

[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121463927) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate
PubChem CID121463927
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate
SMILESCc1ccc(C(c2ccc(C)c(C)c2)[C@H](C)OC(=O)[C@H](C)N)cc1C
InChIInChI=1S/C22H29NO2/c1-13-7-9-19(11-15(13)3)21(18(6)25-22(24)17(5)23)20-10-8-14(2)16(4)12-20/h7-12,17-18,21H,23H2,1-6H3/t17-,18-/m0/s1
InChIKeyCASTUIAYPIGNAU-ROUUACIJSA-N
XLogP4.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.33
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
[(2S)-1,1-bis(3-fluoro-4-methoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463819
[(1R,2S)-1-(4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-aminopropanoate
CID 121463946
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731
[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463942
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-aminopropanoate
CID 135195212
(1R)-1-(3,4-dimethylphenyl)ethanamine
CID 7022091
1-(3,4-dimethylphenyl)-2-methoxypropan-1-ol
CID 79617741
[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463605
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
2-amino-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 116850370

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate (CID 121463927) is [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate is Cc1ccc(C(c2ccc(C)c(C)c2)[C@H](C)OC(=O)[C@H](C)N)cc1C.
What is the InChIKey of [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is CASTUIAYPIGNAU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29NO2/c1-13-7-9-19(11-15(13)3)21(18(6)25-22(24)17(5)23)20-10-8-14(2)16(4)12-20/h7-12,17-18,21H,23H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate?
[(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 339.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(3,4-dimethylphenyl)propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121463927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).