2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid

C9H14N2O5 — CID 19025342

IUPAC2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid
SMILESC=C(C)C(=O)NCCNC(C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O5/c1-5(2)7(12)11-4-3-10-6(8(13)14)9(15)16/h6,10H,1,3-4H2,2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyLMTWHTIDVWOASF-UHFFFAOYSA-N
MW230.22 g/mol
LogP-1.19
Rot. Bonds7

About 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid

2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid (PubChem CID 19025342) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid
PubChem CID19025342
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid
SMILESC=C(C)C(=O)NCCNC(C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O5/c1-5(2)7(12)11-4-3-10-6(8(13)14)9(15)16/h6,10H,1,3-4H2,2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyLMTWHTIDVWOASF-UHFFFAOYSA-N
XLogP-1.19
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid (CID 19025342) is 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid is C=C(C)C(=O)NCCNC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid?
The InChIKey is LMTWHTIDVWOASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-5(2)7(12)11-4-3-10-6(8(13)14)9(15)16/h6,10H,1,3-4H2,2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid?
2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid has a molecular weight of 230.22 g/mol, XLogP of -1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoylamino)ethylamino]propanedioic acid is sourced from PubChem (CID 19025342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).