2,3-bis(prop-2-enylamino)butanedioic acid

C10H16N2O4 — CID 13186906

IUPAC2,3-bis(prop-2-enylamino)butanedioic acid
SMILESC=CCNC(C(=O)O)C(NCC=C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-5-11-7(9(13)14)8(10(15)16)12-6-4-2/h3-4,7-8,11-12H,1-2,5-6H2,(H,13,14)(H,15,16)
InChIKeyXIQDZMKFDKZGNC-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.56
Rot. Bonds9

About 2,3-bis(prop-2-enylamino)butanedioic acid

2,3-bis(prop-2-enylamino)butanedioic acid (PubChem CID 13186906) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,3-bis(prop-2-enylamino)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(prop-2-enylamino)butanedioic acid
PubChem CID13186906
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2,3-bis(prop-2-enylamino)butanedioic acid
SMILESC=CCNC(C(=O)O)C(NCC=C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-5-11-7(9(13)14)8(10(15)16)12-6-4-2/h3-4,7-8,11-12H,1-2,5-6H2,(H,13,14)(H,15,16)
InChIKeyXIQDZMKFDKZGNC-UHFFFAOYSA-N
XLogP-0.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(prop-2-enylamino)butanedioic acid?
The IUPAC name of 2,3-bis(prop-2-enylamino)butanedioic acid (CID 13186906) is 2,3-bis(prop-2-enylamino)butanedioic acid.
What is the SMILES notation for 2,3-bis(prop-2-enylamino)butanedioic acid?
The canonical SMILES for 2,3-bis(prop-2-enylamino)butanedioic acid is C=CCNC(C(=O)O)C(NCC=C)C(=O)O.
What is the InChIKey of 2,3-bis(prop-2-enylamino)butanedioic acid?
The InChIKey is XIQDZMKFDKZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-5-11-7(9(13)14)8(10(15)16)12-6-4-2/h3-4,7-8,11-12H,1-2,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 2,3-bis(prop-2-enylamino)butanedioic acid?
2,3-bis(prop-2-enylamino)butanedioic acid has a molecular weight of 228.25 g/mol, XLogP of -0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(prop-2-enylamino)butanedioic acid is sourced from PubChem (CID 13186906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).