2-methoxy-2-(2-methylidenebutanoylamino)acetic acid

C8H13NO4 — CID 18619912

IUPAC2-methoxy-2-(2-methylidenebutanoylamino)acetic acid
SMILESC=C(CC)C(=O)NC(OC)C(=O)O
InChIInChI=1S/C8H13NO4/c1-4-5(2)6(10)9-7(13-3)8(11)12/h7H,2,4H2,1,3H3,(H,9,10)(H,11,12)
InChIKeyXMSYPNQPEARPIE-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.13
Rot. Bonds5

About 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid

2-methoxy-2-(2-methylidenebutanoylamino)acetic acid (PubChem CID 18619912) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid.

Molecular Properties

Compound Name2-methoxy-2-(2-methylidenebutanoylamino)acetic acid
PubChem CID18619912
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-methoxy-2-(2-methylidenebutanoylamino)acetic acid
SMILESC=C(CC)C(=O)NC(OC)C(=O)O
InChIInChI=1S/C8H13NO4/c1-4-5(2)6(10)9-7(13-3)8(11)12/h7H,2,4H2,1,3H3,(H,9,10)(H,11,12)
InChIKeyXMSYPNQPEARPIE-UHFFFAOYSA-N
XLogP0.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid?
The IUPAC name of 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid (CID 18619912) is 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid.
What is the SMILES notation for 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid?
The canonical SMILES for 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid is C=C(CC)C(=O)NC(OC)C(=O)O.
What is the InChIKey of 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid?
The InChIKey is XMSYPNQPEARPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-5(2)6(10)9-7(13-3)8(11)12/h7H,2,4H2,1,3H3,(H,9,10)(H,11,12).
What are the key properties of 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid?
2-methoxy-2-(2-methylidenebutanoylamino)acetic acid has a molecular weight of 187.19 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(2-methylidenebutanoylamino)acetic acid is sourced from PubChem (CID 18619912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).