3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid

C11H19NO4 — CID 87297934

IUPAC3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid
SMILESC=C(CCOC)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-8(5-6-16-4)10(15)12-11(2,3)7-9(13)14/h1,5-7H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyYXTTYHVTCPVSDY-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.95
Rot. Bonds7

About 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid

3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid (PubChem CID 87297934) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid
PubChem CID87297934
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid
SMILESC=C(CCOC)C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-8(5-6-16-4)10(15)12-11(2,3)7-9(13)14/h1,5-7H2,2-4H3,(H,12,15)(H,13,14)
InChIKeyYXTTYHVTCPVSDY-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid (CID 87297934) is 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid is C=C(CCOC)C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid?
The InChIKey is YXTTYHVTCPVSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(5-6-16-4)10(15)12-11(2,3)7-9(13)14/h1,5-7H2,2-4H3,(H,12,15)(H,13,14).
What are the key properties of 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid?
3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2-methylidenebutanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 87297934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).