2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid

C8H14N2O3 — CID 103245953

IUPAC2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNCCC(=O)NC)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-6(8(12)13)5-10-4-3-7(11)9-2/h10H,1,3-5H2,2H3,(H,9,11)(H,12,13)
InChIKeyKNEZUHRRXXKRAX-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.65
Rot. Bonds6

About 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid

2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid (PubChem CID 103245953) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid
PubChem CID103245953
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNCCC(=O)NC)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-6(8(12)13)5-10-4-3-7(11)9-2/h10H,1,3-5H2,2H3,(H,9,11)(H,12,13)
InChIKeyKNEZUHRRXXKRAX-UHFFFAOYSA-N
XLogP-0.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
CID 103251014
N-methyl-3-(2-methylsulfanylethylamino)propanamide
CID 63967095
N-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]butanamide
CID 63892682
3-(2-fluoroethylamino)-N-methylpropanamide
CID 80695832
2-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625
2,2-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 79623755
2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103260235
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
CID 106162293
3-[2-[2-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethylamino]ethylamino]ethylamino]-N-methylpropanamide
CID 143379058
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
N-methyl-N'-[3-(methylamino)-3-oxopropyl]butanediamide
CID 10680195
3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]-N-methylpropanamide
CID 58105683

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid (CID 103245953) is 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid is C=C(CNCCC(=O)NC)C(=O)O.
What is the InChIKey of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid?
The InChIKey is KNEZUHRRXXKRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-6(8(12)13)5-10-4-3-7(11)9-2/h10H,1,3-5H2,2H3,(H,9,11)(H,12,13).
What are the key properties of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid?
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103245953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).