benzyl (2S,3S)-2-amino-3-methylpentanoate

C13H19NO2 — CID 7350013

IUPACbenzyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3/t10-,12-/m0/s1
InChIKeyTZPOCDBWQWIDSX-JQWIXIFHSA-N
MW221.30 g/mol
LogP2.10
Rot. Bonds5

About benzyl (2S,3S)-2-amino-3-methylpentanoate

benzyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 7350013) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is benzyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID7350013
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebenzyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3/t10-,12-/m0/s1
InChIKeyTZPOCDBWQWIDSX-JQWIXIFHSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-amino-3-methylpentanoate (CID 7350013) is benzyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is TZPOCDBWQWIDSX-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-amino-3-methylpentanoate?
benzyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 221.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 7350013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).