2-methylidene-4-(propan-2-ylamino)butanoic acid

C8H15NO2 — CID 18513341

IUPAC2-methylidene-4-(propan-2-ylamino)butanoic acid
SMILESC=C(CCNC(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)9-5-4-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyJEFPWQSQBFLPAK-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds5

About 2-methylidene-4-(propan-2-ylamino)butanoic acid

2-methylidene-4-(propan-2-ylamino)butanoic acid (PubChem CID 18513341) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-methylidene-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(propan-2-ylamino)butanoic acid
PubChem CID18513341
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-methylidene-4-(propan-2-ylamino)butanoic acid
SMILESC=C(CCNC(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)9-5-4-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyJEFPWQSQBFLPAK-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.02
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-methylidene-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of 2-methylidene-4-(propan-2-ylamino)butanoic acid (CID 18513341) is 2-methylidene-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methylidene-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 2-methylidene-4-(propan-2-ylamino)butanoic acid is C=C(CCNC(C)C)C(=O)O.
What is the InChIKey of 2-methylidene-4-(propan-2-ylamino)butanoic acid?
The InChIKey is JEFPWQSQBFLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)9-5-4-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-methylidene-4-(propan-2-ylamino)butanoic acid?
2-methylidene-4-(propan-2-ylamino)butanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 18513341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).