benzyl (2S)-2-amino-2-methylbutanoate

C12H17NO2 — CID 15660566

IUPACbenzyl (2S)-2-amino-2-methylbutanoate
SMILESCC[C@](C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-12(2,13)11(14)15-9-10-7-5-4-6-8-10/h4-8H,3,9,13H2,1-2H3/t12-/m0/s1
InChIKeyGVGQCNZFSMQBIJ-LBPRGKRZSA-N
MW207.27 g/mol
LogP1.86
Rot. Bonds4

About benzyl (2S)-2-amino-2-methylbutanoate

benzyl (2S)-2-amino-2-methylbutanoate (PubChem CID 15660566) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is benzyl (2S)-2-amino-2-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-2-methylbutanoate
PubChem CID15660566
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebenzyl (2S)-2-amino-2-methylbutanoate
SMILESCC[C@](C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-12(2,13)11(14)15-9-10-7-5-4-6-8-10/h4-8H,3,9,13H2,1-2H3/t12-/m0/s1
InChIKeyGVGQCNZFSMQBIJ-LBPRGKRZSA-N
XLogP1.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
benzyl 2-amino-2-methylpentanoate
CID 61276990
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
(3-methoxyphenyl)methyl 2-amino-2-methylbutanoate
CID 79798508
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl (2S)-2-amino-2-methylnon-4-ynoate
CID 155930586
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-2-methylbutanoate?
The IUPAC name of benzyl (2S)-2-amino-2-methylbutanoate (CID 15660566) is benzyl (2S)-2-amino-2-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-amino-2-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-amino-2-methylbutanoate is CC[C@](C)(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-2-methylbutanoate?
The InChIKey is GVGQCNZFSMQBIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-12(2,13)11(14)15-9-10-7-5-4-6-8-10/h4-8H,3,9,13H2,1-2H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-2-methylbutanoate?
benzyl (2S)-2-amino-2-methylbutanoate has a molecular weight of 207.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-2-methylbutanoate is sourced from PubChem (CID 15660566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).