(2S)-2-azaniumyl-3-oxobutanoate

C4H7NO3 — CID 86289686

IUPAC(2S)-2-azaniumyl-3-oxobutanoate
SMILESCC(=O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
InChIKeySAUCHDKDCUROAO-VKHMYHEASA-N
MW117.10 g/mol
LogP-3.06
Rot. Bonds2

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

(2S)-2-azaniumyl-3-oxobutanoate (PubChem CID 86289686) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-oxobutanoate
PubChem CID86289686
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name(2S)-2-azaniumyl-3-oxobutanoate
SMILESCC(=O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
InChIKeySAUCHDKDCUROAO-VKHMYHEASA-N
XLogP-3.06
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-oxobutanoate?
The IUPAC name of (2S)-2-azaniumyl-3-oxobutanoate (CID 86289686) is (2S)-2-azaniumyl-3-oxobutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-oxobutanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-oxobutanoate is CC(=O)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-oxobutanoate?
The InChIKey is SAUCHDKDCUROAO-VKHMYHEASA-N. The full InChI is InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-oxobutanoate?
(2S)-2-azaniumyl-3-oxobutanoate has a molecular weight of 117.10 g/mol, XLogP of -3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-oxobutanoate is sourced from PubChem (CID 86289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).