oxetan-3-yl (2S)-2-amino-4-methylpentanoate

C9H17NO3 — CID 102606734

IUPACoxetan-3-yl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC1COC1
InChIInChI=1S/C9H17NO3/c1-6(2)3-8(10)9(11)13-7-4-12-5-7/h6-8H,3-5,10H2,1-2H3/t8-/m0/s1
InChIKeyPLHLZUOHMVXISK-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.30
Rot. Bonds4

About oxetan-3-yl (2S)-2-amino-4-methylpentanoate

oxetan-3-yl (2S)-2-amino-4-methylpentanoate (PubChem CID 102606734) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is oxetan-3-yl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Nameoxetan-3-yl (2S)-2-amino-4-methylpentanoate
PubChem CID102606734
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameoxetan-3-yl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OC1COC1
InChIInChI=1S/C9H17NO3/c1-6(2)3-8(10)9(11)13-7-4-12-5-7/h6-8H,3-5,10H2,1-2H3/t8-/m0/s1
InChIKeyPLHLZUOHMVXISK-QMMMGPOBSA-N
XLogP0.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of oxetan-3-yl (2S)-2-amino-4-methylpentanoate (CID 102606734) is oxetan-3-yl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for oxetan-3-yl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for oxetan-3-yl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl (2S)-2-amino-4-methylpentanoate?
The InChIKey is PLHLZUOHMVXISK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)3-8(10)9(11)13-7-4-12-5-7/h6-8H,3-5,10H2,1-2H3/t8-/m0/s1.
What are the key properties of oxetan-3-yl (2S)-2-amino-4-methylpentanoate?
oxetan-3-yl (2S)-2-amino-4-methylpentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 102606734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).