3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid

C9H14N2O3 — CID 79896599

IUPAC3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)CC(=O)NC1CC1
InChIInChI=1S/C9H14N2O3/c1-11(5-4-9(13)14)6-8(12)10-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,10,12)(H,13,14)
InChIKeyZLIVYICGQOOXDJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.20
Rot. Bonds5

About 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid

3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid (PubChem CID 79896599) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
PubChem CID79896599
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)CC(=O)NC1CC1
InChIInChI=1S/C9H14N2O3/c1-11(5-4-9(13)14)6-8(12)10-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,10,12)(H,13,14)
InChIKeyZLIVYICGQOOXDJ-UHFFFAOYSA-N
XLogP-0.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.20
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

2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-methylamino]acetic acid
CID 55003311
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
CID 76912209
N-cyclopropyl-2-[methoxy(methyl)amino]acetamide
CID 131224480
2-(dimethylamino)-N-[4-(iodoamino)cyclohexyl]acetamide
CID 88963295
2-[methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]acetic acid
CID 43442686
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-oxobutanamide
CID 43579629
N-(4-aminocyclohexyl)-2-(dimethylamino)acetamide;dihydrochloride
CID 86277381
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
N-cyclopropyl-4-(dimethylamino)butanamide
CID 66617173
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 60700103
2-[cyanomethyl(methyl)amino]-N-cyclopropylacetamide
CID 60677002
N-cyclopropyl-2-[methyl(prop-2-ynyl)amino]acetamide
CID 60670124

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
The IUPAC name of 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid (CID 79896599) is 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid.
What is the SMILES notation for 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
The canonical SMILES for 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid is CN(C=CC(=O)O)CC(=O)NC1CC1.
What is the InChIKey of 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
The InChIKey is ZLIVYICGQOOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-11(5-4-9(13)14)6-8(12)10-7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid?
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid is sourced from PubChem (CID 79896599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).