methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate

C13H19NO2 — CID 15605747

IUPACmethyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(13(15)16-2)8-12(14)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t10-,12+/m0/s1
InChIKeyORQVYLFICNWZHI-CMPLNLGQSA-N
MW221.30 g/mol
LogP1.76
Rot. Bonds5

About methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate (PubChem CID 15605747) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
PubChem CID15605747
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(13(15)16-2)8-12(14)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t10-,12+/m0/s1
InChIKeyORQVYLFICNWZHI-CMPLNLGQSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate?
The IUPAC name of methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate (CID 15605747) is methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate?
The canonical SMILES for methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate?
The InChIKey is ORQVYLFICNWZHI-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(13(15)16-2)8-12(14)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate?
methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate has a molecular weight of 221.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 15605747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).