benzyl (2S)-2-amino-4-methylpentanoate

C13H19NO2 — CID 6451313

IUPACbenzyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t12-/m0/s1
InChIKeyMBRRYUQWSOODEO-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.10
Rot. Bonds5

About benzyl (2S)-2-amino-4-methylpentanoate

benzyl (2S)-2-amino-4-methylpentanoate (PubChem CID 6451313) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is benzyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-4-methylpentanoate
PubChem CID6451313
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebenzyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t12-/m0/s1
InChIKeyMBRRYUQWSOODEO-LBPRGKRZSA-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)-2-amino-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-amino-4-methylpentanoate (CID 6451313) is benzyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is MBRRYUQWSOODEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-4-methylpentanoate?
benzyl (2S)-2-amino-4-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)-2-amino-4-methylpentanoate is sourced from PubChem (CID 6451313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).