methyl (2S)-4-amino-2,4-dimethylpentanoate

C8H17NO2 — CID 170247029

IUPACmethyl (2S)-4-amino-2,4-dimethylpentanoate
SMILESCOC(=O)[C@@H](C)CC(C)(C)N
InChIInChI=1S/C8H17NO2/c1-6(7(10)11-4)5-8(2,3)9/h6H,5,9H2,1-4H3/t6-/m0/s1
InChIKeySNHGURFPZZDVNF-LURJTMIESA-N
MW159.23 g/mol
LogP0.92
Rot. Bonds3

About methyl (2S)-4-amino-2,4-dimethylpentanoate

methyl (2S)-4-amino-2,4-dimethylpentanoate (PubChem CID 170247029) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl (2S)-4-amino-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-amino-2,4-dimethylpentanoate
PubChem CID170247029
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl (2S)-4-amino-2,4-dimethylpentanoate
SMILESCOC(=O)[C@@H](C)CC(C)(C)N
InChIInChI=1S/C8H17NO2/c1-6(7(10)11-4)5-8(2,3)9/h6H,5,9H2,1-4H3/t6-/m0/s1
InChIKeySNHGURFPZZDVNF-LURJTMIESA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-amino-2,4-dimethylpentanoate?
The IUPAC name of methyl (2S)-4-amino-2,4-dimethylpentanoate (CID 170247029) is methyl (2S)-4-amino-2,4-dimethylpentanoate.
What is the SMILES notation for methyl (2S)-4-amino-2,4-dimethylpentanoate?
The canonical SMILES for methyl (2S)-4-amino-2,4-dimethylpentanoate is COC(=O)[C@@H](C)CC(C)(C)N.
What is the InChIKey of methyl (2S)-4-amino-2,4-dimethylpentanoate?
The InChIKey is SNHGURFPZZDVNF-LURJTMIESA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(7(10)11-4)5-8(2,3)9/h6H,5,9H2,1-4H3/t6-/m0/s1.
What are the key properties of methyl (2S)-4-amino-2,4-dimethylpentanoate?
methyl (2S)-4-amino-2,4-dimethylpentanoate has a molecular weight of 159.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-amino-2,4-dimethylpentanoate is sourced from PubChem (CID 170247029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).