2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid

C9H17NO2 — CID 62819782

IUPAC2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
SMILESC=CC(C)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-6-7(2)10(5)9(3,4)8(11)12/h6-7H,1H2,2-5H3,(H,11,12)
InChIKeyUGQMTDYIFRZQSH-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds4

About 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid

2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62819782) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
PubChem CID62819782
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
SMILESC=CC(C)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-6-7(2)10(5)9(3,4)8(11)12/h6-7H,1H2,2-5H3,(H,11,12)
InChIKeyUGQMTDYIFRZQSH-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
2-[bis(1-phosphonoprop-2-enyl)amino]-2-hydroxy-3-methylbutanoic acid
CID 87493639
2-but-3-en-2-yloxy-2-hydroxypropanoic acid
CID 175010207
2-[1-hydroxyethyl(methyl)amino]-2-methylpent-4-enoic acid
CID 175373751
2-methyl-2-[methyl-(2-methyl-1-phenylpropyl)amino]propanoic acid
CID 65061275
2-[2-hydroxypropyl(methyl)amino]-2-methylpropanoic acid
CID 62819775
2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid
CID 114900087
2,3-dimethyl-2-[methyl(prop-2-enoyl)amino]butanoic acid
CID 175104689
N,N-dimethylbut-3-en-2-amine
CID 13459667
2-[[(2R)-2-aminopropanoyl]-methylamino]-2-methylpropanoic acid
CID 78917580

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid (CID 62819782) is 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid is C=CC(C)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is UGQMTDYIFRZQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-7(2)10(5)9(3,4)8(11)12/h6-7H,1H2,2-5H3,(H,11,12).
What are the key properties of 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid?
2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62819782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).