benzyl (2S)-2-amino-3-methylbutanoate

C12H17NO2 — CID 6950584

IUPACbenzyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1
InChIKeyYIRBOOICRQFSOK-NSHDSACASA-N
MW207.27 g/mol
LogP1.71
Rot. Bonds4

About benzyl (2S)-2-amino-3-methylbutanoate

benzyl (2S)-2-amino-3-methylbutanoate (PubChem CID 6950584) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-methylbutanoate
PubChem CID6950584
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namebenzyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1
InChIKeyYIRBOOICRQFSOK-NSHDSACASA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-amino-3-methylbutanoate (CID 6950584) is benzyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is YIRBOOICRQFSOK-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-methylbutanoate?
benzyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 207.27 g/mol, XLogP of 1.71, 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-3-methylbutanoate is sourced from PubChem (CID 6950584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).