methyl 2-acetamido-3-hydroxybutanoate

C7H13NO4 — CID 15061557

IUPACmethyl 2-acetamido-3-hydroxybutanoate
SMILESCOC(=O)C(NC(C)=O)C(C)O
InChIInChI=1S/C7H13NO4/c1-4(9)6(7(11)12-3)8-5(2)10/h4,6,9H,1-3H3,(H,8,10)
InChIKeyZUINDAYECPXXNP-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.96
Rot. Bonds3

About methyl 2-acetamido-3-hydroxybutanoate

methyl 2-acetamido-3-hydroxybutanoate (PubChem CID 15061557) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl 2-acetamido-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-hydroxybutanoate
PubChem CID15061557
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl 2-acetamido-3-hydroxybutanoate
SMILESCOC(=O)C(NC(C)=O)C(C)O
InChIInChI=1S/C7H13NO4/c1-4(9)6(7(11)12-3)8-5(2)10/h4,6,9H,1-3H3,(H,8,10)
InChIKeyZUINDAYECPXXNP-UHFFFAOYSA-N
XLogP-0.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-hydroxybutanoate?
The IUPAC name of methyl 2-acetamido-3-hydroxybutanoate (CID 15061557) is methyl 2-acetamido-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-acetamido-3-hydroxybutanoate?
The canonical SMILES for methyl 2-acetamido-3-hydroxybutanoate is COC(=O)C(NC(C)=O)C(C)O.
What is the InChIKey of methyl 2-acetamido-3-hydroxybutanoate?
The InChIKey is ZUINDAYECPXXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4(9)6(7(11)12-3)8-5(2)10/h4,6,9H,1-3H3,(H,8,10).
What are the key properties of methyl 2-acetamido-3-hydroxybutanoate?
methyl 2-acetamido-3-hydroxybutanoate has a molecular weight of 175.18 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-hydroxybutanoate is sourced from PubChem (CID 15061557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).