3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid

C10H17NO2 — CID 87161068

IUPAC3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid
SMILESC=CC(C)(C)NC(C)C(=C)C(=O)O
InChIInChI=1S/C10H17NO2/c1-6-10(4,5)11-8(3)7(2)9(12)13/h6,8,11H,1-2H2,3-5H3,(H,12,13)
InChIKeyUDMGDXKOVUXRSE-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.57
Rot. Bonds5

About 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid

3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid (PubChem CID 87161068) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid
PubChem CID87161068
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid
SMILESC=CC(C)(C)NC(C)C(=C)C(=O)O
InChIInChI=1S/C10H17NO2/c1-6-10(4,5)11-8(3)7(2)9(12)13/h6,8,11H,1-2H2,3-5H3,(H,12,13)
InChIKeyUDMGDXKOVUXRSE-UHFFFAOYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87161067
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
2-methylbut-3-en-2-ylcarbamic acid
CID 90034682
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306236
2,2,2-trichloro-N-(2-methylbut-3-en-2-yl)acetamide
CID 10681001
2-(but-3-en-2-ylamino)-2-methylpropanamide
CID 107906717
2,3,3-trimethylpent-4-enoic acid
CID 549584
bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid?
The IUPAC name of 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid (CID 87161068) is 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid is C=CC(C)(C)NC(C)C(=C)C(=O)O.
What is the InChIKey of 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid?
The InChIKey is UDMGDXKOVUXRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-10(4,5)11-8(3)7(2)9(12)13/h6,8,11H,1-2H2,3-5H3,(H,12,13).
What are the key properties of 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid?
3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 87161068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).