2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid

C12H18N2O6 — CID 21335617

IUPAC2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid
SMILESC=C(C)C(=O)NCCC(=O)NCC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O6/c1-7(2)11(18)13-4-3-9(15)14-6-8(12(19)20)5-10(16)17/h8H,1,3-6H2,2H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)
InChIKeyDCQOHANJWWMGJP-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.64
Rot. Bonds9

About 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid

2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid (PubChem CID 21335617) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid
PubChem CID21335617
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid
SMILESC=C(C)C(=O)NCCC(=O)NCC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O6/c1-7(2)11(18)13-4-3-9(15)14-6-8(12(19)20)5-10(16)17/h8H,1,3-6H2,2H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)
InChIKeyDCQOHANJWWMGJP-UHFFFAOYSA-N
XLogP-0.64
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid with MolForge

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Related Compounds

3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
2-[(2-Methylprop-2-enoylamino)methyl]butanoic acid
CID 54090145
2-Methyl-4-(2-methylprop-2-enoylamino)butanoic acid
CID 87769951
3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide
CID 87791633
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
CID 88088288
2,3-Dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
CID 90180592
4-(3-Carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid
CID 91530019
(2S)-2-amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
CID 101874163
2-Amino-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoic acid
CID 134345994
2-(2-Methylprop-2-enoylamino)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 147560651
2-[[2-(3-Carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid
CID 159069071
2-[[2-[[(E)-3-carboxybut-2-enoyl]amino]ethylamino]methyl]butanedioic acid
CID 159069072

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid?
The IUPAC name of 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid (CID 21335617) is 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid?
The canonical SMILES for 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid is C=C(C)C(=O)NCCC(=O)NCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid?
The InChIKey is DCQOHANJWWMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-7(2)11(18)13-4-3-9(15)14-6-8(12(19)20)5-10(16)17/h8H,1,3-6H2,2H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20).
What are the key properties of 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid?
2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid has a molecular weight of 286.28 g/mol, XLogP of -0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylprop-2-enoylamino)propanoylamino]methyl]butanedioic acid is sourced from PubChem (CID 21335617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).