methyl (2S)-2-acetamido-4-amino-4-oxobutanoate

C7H12N2O4 — CID 2825899

IUPACmethyl (2S)-2-acetamido-4-amino-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(N)=O)NC(C)=O
InChIInChI=1S/C7H12N2O4/c1-4(10)9-5(3-6(8)11)7(12)13-2/h5H,3H2,1-2H3,(H2,8,11)(H,9,10)/t5-/m0/s1
InChIKeyXSNYYWBWJRBJHM-YFKPBYRVSA-N
MW188.18 g/mol
LogP-1.46
Rot. Bonds4

About methyl (2S)-2-acetamido-4-amino-4-oxobutanoate

methyl (2S)-2-acetamido-4-amino-4-oxobutanoate (PubChem CID 2825899) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-amino-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-amino-4-oxobutanoate
PubChem CID2825899
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Namemethyl (2S)-2-acetamido-4-amino-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(N)=O)NC(C)=O
InChIInChI=1S/C7H12N2O4/c1-4(10)9-5(3-6(8)11)7(12)13-2/h5H,3H2,1-2H3,(H2,8,11)(H,9,10)/t5-/m0/s1
InChIKeyXSNYYWBWJRBJHM-YFKPBYRVSA-N
XLogP-1.46
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-amino-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-amino-4-oxobutanoate (CID 2825899) is methyl (2S)-2-acetamido-4-amino-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-amino-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-amino-4-oxobutanoate is COC(=O)[C@H](CC(N)=O)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-amino-4-oxobutanoate?
The InChIKey is XSNYYWBWJRBJHM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-4(10)9-5(3-6(8)11)7(12)13-2/h5H,3H2,1-2H3,(H2,8,11)(H,9,10)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-amino-4-oxobutanoate?
methyl (2S)-2-acetamido-4-amino-4-oxobutanoate has a molecular weight of 188.18 g/mol, XLogP of -1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-amino-4-oxobutanoate is sourced from PubChem (CID 2825899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).