(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid

C7H12N2O3 — CID 103237552

IUPAC(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid
SMILESCN(C)C(=O)CN/C=C/C(=O)O
InChIInChI=1S/C7H12N2O3/c1-9(2)6(10)5-8-4-3-7(11)12/h3-4,8H,5H2,1-2H3,(H,11,12)/b4-3+
InChIKeyPAICURSSYWIWEK-ONEGZZNKSA-N
MW172.18 g/mol
LogP-0.74
Rot. Bonds4

About (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid

(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid (PubChem CID 103237552) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid
PubChem CID103237552
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid
SMILESCN(C)C(=O)CN/C=C/C(=O)O
InChIInChI=1S/C7H12N2O3/c1-9(2)6(10)5-8-4-3-7(11)12/h3-4,8H,5H2,1-2H3,(H,11,12)/b4-3+
InChIKeyPAICURSSYWIWEK-ONEGZZNKSA-N
XLogP-0.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.74
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid (CID 103237552) is (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid is CN(C)C(=O)CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid?
The InChIKey is PAICURSSYWIWEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-9(2)6(10)5-8-4-3-7(11)12/h3-4,8H,5H2,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid?
(E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-(dimethylamino)-2-oxoethyl]amino]prop-2-enoic acid is sourced from PubChem (CID 103237552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).