2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid

C12H18N2O7 — CID 159069071

IUPAC2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid
SMILESC=C(CC(=O)NCCNCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-7(11(18)19)4-9(15)14-3-2-13-6-8(12(20)21)5-10(16)17/h8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyVJZZLOISXQRBSW-UHFFFAOYSA-N
MW302.28 g/mol
LogP-1.10
Rot. Bonds11

About 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid

2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid (PubChem CID 159069071) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid
PubChem CID159069071
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid
SMILESC=C(CC(=O)NCCNCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-7(11(18)19)4-9(15)14-3-2-13-6-8(12(20)21)5-10(16)17/h8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyVJZZLOISXQRBSW-UHFFFAOYSA-N
XLogP-1.10
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid?
The IUPAC name of 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid (CID 159069071) is 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid.
What is the SMILES notation for 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid?
The canonical SMILES for 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid is C=C(CC(=O)NCCNCC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid?
The InChIKey is VJZZLOISXQRBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O7/c1-7(11(18)19)4-9(15)14-3-2-13-6-8(12(20)21)5-10(16)17/h8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid?
2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid has a molecular weight of 302.28 g/mol, XLogP of -1.10, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-carboxybut-3-enoylamino)ethylamino]methyl]butanedioic acid is sourced from PubChem (CID 159069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).