2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid

C11H17NO3 — CID 43162975

IUPAC2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid
SMILESCC(C)=CC(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C11H17NO3/c1-7(2)6-9(13)12-11(3,10(14)15)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyKJRSRVQAOHEPFA-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds4

About 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid

2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid (PubChem CID 43162975) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid
PubChem CID43162975
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid
SMILESCC(C)=CC(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C11H17NO3/c1-7(2)6-9(13)12-11(3,10(14)15)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyKJRSRVQAOHEPFA-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid (CID 43162975) is 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid is CC(C)=CC(=O)NC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid?
The InChIKey is KJRSRVQAOHEPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)6-9(13)12-11(3,10(14)15)8-4-5-8/h6,8H,4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid?
2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid is sourced from PubChem (CID 43162975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).