(2S)-2-amino-3-oxobutanoate

C4H6NO3- — CID 5460100

IUPAC(2S)-2-amino-3-oxobutanoate
SMILESCC(=O)[C@H](N)C(=O)[O-]
InChIInChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1
InChIKeySAUCHDKDCUROAO-VKHMYHEASA-M
MW116.10 g/mol
LogP-2.35
Rot. Bonds2

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

(2S)-2-amino-3-oxobutanoate (PubChem CID 5460100) has the molecular formula C4H6NO3- and a molecular weight of 116.10 g/mol. Its IUPAC name is (2S)-2-amino-3-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-oxobutanoate
PubChem CID5460100
Molecular FormulaC4H6NO3-
Molecular Weight116.10 g/mol
Exact Mass116.04
IUPAC Name(2S)-2-amino-3-oxobutanoate
SMILESCC(=O)[C@H](N)C(=O)[O-]
InChIInChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1
InChIKeySAUCHDKDCUROAO-VKHMYHEASA-M
XLogP-2.35
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.10
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-3-oxobutanoate?
The IUPAC name of (2S)-2-amino-3-oxobutanoate (CID 5460100) is (2S)-2-amino-3-oxobutanoate.
What is the SMILES notation for (2S)-2-amino-3-oxobutanoate?
The canonical SMILES for (2S)-2-amino-3-oxobutanoate is CC(=O)[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-3-oxobutanoate?
The InChIKey is SAUCHDKDCUROAO-VKHMYHEASA-M. The full InChI is InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-oxobutanoate?
(2S)-2-amino-3-oxobutanoate has a molecular weight of 116.10 g/mol, XLogP of -2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-oxobutanoate is sourced from PubChem (CID 5460100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).