methyl (2S)-2-amino-2-benzylpentanoate

C13H19NO2 — CID 54262392

IUPACmethyl (2S)-2-amino-2-benzylpentanoate
SMILESCCC[C@](N)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H19NO2/c1-3-9-13(14,12(15)16-2)10-11-7-5-4-6-8-11/h4-8H,3,9-10,14H2,1-2H3/t13-/m0/s1
InChIKeyREKKPJRDUUDKAS-ZDUSSCGKSA-N
MW221.30 g/mol
LogP1.90
Rot. Bonds5

About methyl (2S)-2-amino-2-benzylpentanoate

methyl (2S)-2-amino-2-benzylpentanoate (PubChem CID 54262392) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-benzylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-benzylpentanoate
PubChem CID54262392
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl (2S)-2-amino-2-benzylpentanoate
SMILESCCC[C@](N)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H19NO2/c1-3-9-13(14,12(15)16-2)10-11-7-5-4-6-8-11/h4-8H,3,9-10,14H2,1-2H3/t13-/m0/s1
InChIKeyREKKPJRDUUDKAS-ZDUSSCGKSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-benzylpentanoate?
The IUPAC name of methyl (2S)-2-amino-2-benzylpentanoate (CID 54262392) is methyl (2S)-2-amino-2-benzylpentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-benzylpentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-benzylpentanoate is CCC[C@](N)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-benzylpentanoate?
The InChIKey is REKKPJRDUUDKAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-9-13(14,12(15)16-2)10-11-7-5-4-6-8-11/h4-8H,3,9-10,14H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-benzylpentanoate?
methyl (2S)-2-amino-2-benzylpentanoate has a molecular weight of 221.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-benzylpentanoate is sourced from PubChem (CID 54262392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).