3-methyl-4-(propan-2-ylamino)but-2-enoic acid

C8H15NO2 — CID 103230324

IUPAC3-methyl-4-(propan-2-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)9-5-7(3)4-8(10)11/h4,6,9H,5H2,1-3H3,(H,10,11)
InChIKeyXQRBTQGULLAJSR-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds4

About 3-methyl-4-(propan-2-ylamino)but-2-enoic acid

3-methyl-4-(propan-2-ylamino)but-2-enoic acid (PubChem CID 103230324) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-methyl-4-(propan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(propan-2-ylamino)but-2-enoic acid
PubChem CID103230324
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-methyl-4-(propan-2-ylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)9-5-7(3)4-8(10)11/h4,6,9H,5H2,1-3H3,(H,10,11)
InChIKeyXQRBTQGULLAJSR-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylbut-2-enoic acid
CID 103247503
(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid
CID 100641572
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
CID 103238692
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid
CID 103258616
3-methyl-4-(2-piperidin-1-ylpropylamino)but-2-enoic acid
CID 103246512
4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 103245604
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propan-2-ylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(propan-2-ylamino)but-2-enoic acid (CID 103230324) is 3-methyl-4-(propan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(propan-2-ylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(propan-2-ylamino)but-2-enoic acid is CC(=CC(=O)O)CNC(C)C.
What is the InChIKey of 3-methyl-4-(propan-2-ylamino)but-2-enoic acid?
The InChIKey is XQRBTQGULLAJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)9-5-7(3)4-8(10)11/h4,6,9H,5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-4-(propan-2-ylamino)but-2-enoic acid?
3-methyl-4-(propan-2-ylamino)but-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103230324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).