2-[methyl(propan-2-yl)amino]prop-2-enoic acid

C7H13NO2 — CID 174803803

IUPAC2-[methyl(propan-2-yl)amino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(C)C(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)8(4)6(3)7(9)10/h5H,3H2,1-2,4H3,(H,9,10)
InChIKeyMADDZOBMQSTGBS-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.92
Rot. Bonds3

About 2-[methyl(propan-2-yl)amino]prop-2-enoic acid

2-[methyl(propan-2-yl)amino]prop-2-enoic acid (PubChem CID 174803803) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]prop-2-enoic acid
PubChem CID174803803
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-[methyl(propan-2-yl)amino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(C)C(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)8(4)6(3)7(9)10/h5H,3H2,1-2,4H3,(H,9,10)
InChIKeyMADDZOBMQSTGBS-UHFFFAOYSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174351923
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CID 174342776
N-methyl-2-(2-methylprop-2-enylamino)-N-propan-2-ylacetamide
CID 114616817
methyl(propan-2-yl)carbamothioic S-acid
CID 21387845
N-methyl-N-propan-2-ylcarbamoyl bromide
CID 115193360
2,3-dimethyl-4-[methyl(propan-2-yl)amino]-4-oxobutanoic acid
CID 103495830
2,5-dimethylhexane-3,4-dione;bis(N,3-dimethyl-2-oxo-N-propan-2-ylbutanamide);methane
CID 162215175
S-methyl N-methyl-N-propan-2-ylcarbamothioate
CID 139377441
(2S)-2-hydroxy-N-methyl-N-propan-2-ylpropanamide
CID 59641758
1-N',1-N'-dimethylethane-1,1-diamine;2-methylprop-2-enoic acid;hydrochloride
CID 174987164
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]prop-2-enoic acid?
The IUPAC name of 2-[methyl(propan-2-yl)amino]prop-2-enoic acid (CID 174803803) is 2-[methyl(propan-2-yl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]prop-2-enoic acid?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]prop-2-enoic acid is C=C(C(=O)O)N(C)C(C)C.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]prop-2-enoic acid?
The InChIKey is MADDZOBMQSTGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(2)8(4)6(3)7(9)10/h5H,3H2,1-2,4H3,(H,9,10).
What are the key properties of 2-[methyl(propan-2-yl)amino]prop-2-enoic acid?
2-[methyl(propan-2-yl)amino]prop-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 174803803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).