3-[bis(2-methylpropyl)amino]prop-2-enoic acid

C11H21NO2 — CID 79896068

IUPAC3-[bis(2-methylpropyl)amino]prop-2-enoic acid
SMILESCC(C)CN(C=CC(=O)O)CC(C)C
InChIInChI=1S/C11H21NO2/c1-9(2)7-12(8-10(3)4)6-5-11(13)14/h5-6,9-10H,7-8H2,1-4H3,(H,13,14)
InChIKeyPNZJLCGOAHUPOF-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.20
Rot. Bonds6

About 3-[bis(2-methylpropyl)amino]prop-2-enoic acid

3-[bis(2-methylpropyl)amino]prop-2-enoic acid (PubChem CID 79896068) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]prop-2-enoic acid
PubChem CID79896068
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-[bis(2-methylpropyl)amino]prop-2-enoic acid
SMILESCC(C)CN(C=CC(=O)O)CC(C)C
InChIInChI=1S/C11H21NO2/c1-9(2)7-12(8-10(3)4)6-5-11(13)14/h5-6,9-10H,7-8H2,1-4H3,(H,13,14)
InChIKeyPNZJLCGOAHUPOF-UHFFFAOYSA-N
XLogP2.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.20
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

3-(dipropylamino)prop-2-enoic acid
CID 79889518
3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]prop-2-enoic acid
CID 79896863
(E)-3-[cyclopropyl(3-methylbutyl)amino]prop-2-enoic acid
CID 79895997
methyl 3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]prop-2-enoate
CID 79897133
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 54874958
3-[bis(hex-2-enyl)amino]prop-2-enoic acid
CID 87504568
(E)-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]but-2-enoic acid
CID 62343537
3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
CID 79896869
(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43273994
methyl 3-[2-cyanoethyl(2-methylpropyl)amino]prop-2-enoate
CID 79896170
bis(2-methylpropyl)tin;but-2-enedioic acid
CID 173007048
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[bis(2-methylpropyl)amino]prop-2-enoic acid (CID 79896068) is 3-[bis(2-methylpropyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]prop-2-enoic acid is CC(C)CN(C=CC(=O)O)CC(C)C.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]prop-2-enoic acid?
The InChIKey is PNZJLCGOAHUPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(2)7-12(8-10(3)4)6-5-11(13)14/h5-6,9-10H,7-8H2,1-4H3,(H,13,14).
What are the key properties of 3-[bis(2-methylpropyl)amino]prop-2-enoic acid?
3-[bis(2-methylpropyl)amino]prop-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79896068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).