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

C9H19NO2 — CID 154729895

IUPACethyl (2S)-2-amino-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@@](C)(N)CC(C)C
InChIInChI=1S/C9H19NO2/c1-5-12-8(11)9(4,10)6-7(2)3/h7H,5-6,10H2,1-4H3/t9-/m0/s1
InChIKeyJMDHHBOSPKQUMO-VIFPVBQESA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds4

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

ethyl (2S)-2-amino-2,4-dimethylpentanoate (PubChem CID 154729895) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2,4-dimethylpentanoate
PubChem CID154729895
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl (2S)-2-amino-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@@](C)(N)CC(C)C
InChIInChI=1S/C9H19NO2/c1-5-12-8(11)9(4,10)6-7(2)3/h7H,5-6,10H2,1-4H3/t9-/m0/s1
InChIKeyJMDHHBOSPKQUMO-VIFPVBQESA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2,4-dimethylpentanoate?
The IUPAC name of ethyl (2S)-2-amino-2,4-dimethylpentanoate (CID 154729895) is ethyl (2S)-2-amino-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2,4-dimethylpentanoate?
The canonical SMILES for ethyl (2S)-2-amino-2,4-dimethylpentanoate is CCOC(=O)[C@@](C)(N)CC(C)C.
What is the InChIKey of ethyl (2S)-2-amino-2,4-dimethylpentanoate?
The InChIKey is JMDHHBOSPKQUMO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO2/c1-5-12-8(11)9(4,10)6-7(2)3/h7H,5-6,10H2,1-4H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2,4-dimethylpentanoate?
ethyl (2S)-2-amino-2,4-dimethylpentanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2,4-dimethylpentanoate is sourced from PubChem (CID 154729895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).