propyl (2S)-2-amino-2-methylbutanoate

C8H17NO2 — CID 92977098

IUPACpropyl (2S)-2-amino-2-methylbutanoate
SMILESCCCOC(=O)[C@@](C)(N)CC
InChIInChI=1S/C8H17NO2/c1-4-6-11-7(10)8(3,9)5-2/h4-6,9H2,1-3H3/t8-/m0/s1
InChIKeyCNDNFNJPMHLCNK-QMMMGPOBSA-N
MW159.23 g/mol
LogP1.07
Rot. Bonds4

About propyl (2S)-2-amino-2-methylbutanoate

propyl (2S)-2-amino-2-methylbutanoate (PubChem CID 92977098) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is propyl (2S)-2-amino-2-methylbutanoate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-2-methylbutanoate
PubChem CID92977098
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namepropyl (2S)-2-amino-2-methylbutanoate
SMILESCCCOC(=O)[C@@](C)(N)CC
InChIInChI=1S/C8H17NO2/c1-4-6-11-7(10)8(3,9)5-2/h4-6,9H2,1-3H3/t8-/m0/s1
InChIKeyCNDNFNJPMHLCNK-QMMMGPOBSA-N
XLogP1.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-amino-2-methylbutanoate?
The IUPAC name of propyl (2S)-2-amino-2-methylbutanoate (CID 92977098) is propyl (2S)-2-amino-2-methylbutanoate.
What is the SMILES notation for propyl (2S)-2-amino-2-methylbutanoate?
The canonical SMILES for propyl (2S)-2-amino-2-methylbutanoate is CCCOC(=O)[C@@](C)(N)CC.
What is the InChIKey of propyl (2S)-2-amino-2-methylbutanoate?
The InChIKey is CNDNFNJPMHLCNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-6-11-7(10)8(3,9)5-2/h4-6,9H2,1-3H3/t8-/m0/s1.
What are the key properties of propyl (2S)-2-amino-2-methylbutanoate?
propyl (2S)-2-amino-2-methylbutanoate has a molecular weight of 159.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-amino-2-methylbutanoate is sourced from PubChem (CID 92977098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).