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

C9H17NO3 — CID 103245619

IUPAC2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)COC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(6-13-3)4-10-5-8(2)9(11)12/h7,10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyJNKXMXMILIUBDP-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.50
Rot. Bonds7

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

2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid (PubChem CID 103245619) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
PubChem CID103245619
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)COC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(6-13-3)4-10-5-8(2)9(11)12/h7,10H,2,4-6H2,1,3H3,(H,11,12)
InChIKeyJNKXMXMILIUBDP-UHFFFAOYSA-N
XLogP0.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 103245604
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
2-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625
2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
CID 56997696
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
CID 106162293
2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoic acid
CID 103256228
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080
methyl N-(3-methoxy-2-methylpropyl)carbamate
CID 115593989
4-[(3-methoxy-2-methylpropyl)amino]butanamide
CID 116501150
methyl 2-hydroxy-3-[(3-methoxy-2-methylpropyl)amino]-2-methylpropanoate
CID 104644316
3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898277
5-[[(3-methoxy-2-methylpropyl)amino]methyl]oxolane-2-carboxylic acid
CID 103245618

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid (CID 103245619) is 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid is C=C(CNCC(C)COC)C(=O)O.
What is the InChIKey of 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid?
The InChIKey is JNKXMXMILIUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(6-13-3)4-10-5-8(2)9(11)12/h7,10H,2,4-6H2,1,3H3,(H,11,12).
What are the key properties of 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid?
2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxy-2-methylpropyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103245619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).