(2S)-2-azaniumyl-3-methoxy-3-methylbutanoate

C6H13NO3 — CID 36690097

IUPAC(2S)-2-azaniumyl-3-methoxy-3-methylbutanoate
SMILESCOC(C)(C)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
InChIKeyRDBBJCUJCNMAAF-SCSAIBSYSA-N
MW147.17 g/mol
LogP-2.23
Rot. Bonds3

About (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate

(2S)-2-azaniumyl-3-methoxy-3-methylbutanoate (PubChem CID 36690097) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-methoxy-3-methylbutanoate
PubChem CID36690097
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(2S)-2-azaniumyl-3-methoxy-3-methylbutanoate
SMILESCOC(C)(C)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
InChIKeyRDBBJCUJCNMAAF-SCSAIBSYSA-N
XLogP-2.23
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate?
The IUPAC name of (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate (CID 36690097) is (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate is COC(C)(C)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate?
The InChIKey is RDBBJCUJCNMAAF-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1.
What are the key properties of (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate?
(2S)-2-azaniumyl-3-methoxy-3-methylbutanoate has a molecular weight of 147.17 g/mol, XLogP of -2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-methoxy-3-methylbutanoate is sourced from PubChem (CID 36690097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).