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

C8H11NO5 — CID 21335619

IUPAC2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid
SMILESC=C(C)C(=O)NCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO5/c1-4(2)6(10)9-3-5(7(11)12)8(13)14/h5H,1,3H2,2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBTLMDPZCYXCFBP-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.54
Rot. Bonds5

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

2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid (PubChem CID 21335619) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid
PubChem CID21335619
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid
SMILESC=C(C)C(=O)NCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO5/c1-4(2)6(10)9-3-5(7(11)12)8(13)14/h5H,1,3H2,2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBTLMDPZCYXCFBP-UHFFFAOYSA-N
XLogP-0.54
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylprop-2-enoylamino)methyl]propanedioic acid?
The IUPAC name of 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid (CID 21335619) is 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid is C=C(C)C(=O)NCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid?
The InChIKey is BTLMDPZCYXCFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-4(2)6(10)9-3-5(7(11)12)8(13)14/h5H,1,3H2,2H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid?
2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid has a molecular weight of 201.18 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylprop-2-enoylamino)methyl]propanedioic acid is sourced from PubChem (CID 21335619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).