[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate

C13H19NO2 — CID 139473149

IUPAC[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
SMILESCc1ccccc1[C@H](C)[C@@H](C)OC(=O)CN
InChIInChI=1S/C13H19NO2/c1-9-6-4-5-7-12(9)10(2)11(3)16-13(15)8-14/h4-7,10-11H,8,14H2,1-3H3/t10-,11-/m1/s1
InChIKeyYQXSRTUIWHOJLZ-GHMZBOCLSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds4

About [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate

[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate (PubChem CID 139473149) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
PubChem CID139473149
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate
SMILESCc1ccccc1[C@H](C)[C@@H](C)OC(=O)CN
InChIInChI=1S/C13H19NO2/c1-9-6-4-5-7-12(9)10(2)11(3)16-13(15)8-14/h4-7,10-11H,8,14H2,1-3H3/t10-,11-/m1/s1
InChIKeyYQXSRTUIWHOJLZ-GHMZBOCLSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate
CID 161322708
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204
3-methyl-4-(2-methylphenyl)pentanamide
CID 175805571
(2S,3S)-2-amino-3-(2-methylphenyl)butanoic acid
CID 14598183
1-methyl-2-(3-methylbutan-2-yl)benzene;2-methylpropyl acetate
CID 159813923
1-methyl-2-(3-methylpentan-2-yl)benzene
CID 23555669
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
[2-methoxy-1-(2-methylphenyl)propyl] carbamate
CID 123675693
1-amino-1-(2-methylphenyl)propan-2-one
CID 55295097
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate?
The IUPAC name of [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate (CID 139473149) is [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate is Cc1ccccc1[C@H](C)[C@@H](C)OC(=O)CN.
What is the InChIKey of [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate?
The InChIKey is YQXSRTUIWHOJLZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-6-4-5-7-12(9)10(2)11(3)16-13(15)8-14/h4-7,10-11H,8,14H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate?
[(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate has a molecular weight of 221.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2-methylphenyl)butan-2-yl] 2-aminoacetate is sourced from PubChem (CID 139473149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).