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

C5H11NO2 — CID 6971018

💊View drug profile → valine
IUPAC(2S)-2-azaniumyl-3-methylbutanoate
SMILESCC(C)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
MW117.15 g/mol
LogP-2.00
Rot. Bonds2

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

(2S)-2-azaniumyl-3-methylbutanoate (PubChem CID 6971018) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-methylbutanoate
PubChem CID6971018
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name(2S)-2-azaniumyl-3-methylbutanoate
SMILESCC(C)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyKZSNJWFQEVHDMF-BYPYZUCNSA-N
XLogP-2.00
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-methylbutanoate?
The IUPAC name of (2S)-2-azaniumyl-3-methylbutanoate (CID 6971018) is (2S)-2-azaniumyl-3-methylbutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-methylbutanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-methylbutanoate is CC(C)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-methylbutanoate?
The InChIKey is KZSNJWFQEVHDMF-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-methylbutanoate?
(2S)-2-azaniumyl-3-methylbutanoate has a molecular weight of 117.15 g/mol, XLogP of -2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-methylbutanoate is sourced from PubChem (CID 6971018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).