dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium

C12H19N2O7+ — CID 57039804

IUPACdicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium
SMILESC=C(C)C(=O)NCCCC(C(=O)O)[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-7(2)9(15)13-6-4-5-8(10(16)17)14(3,11(18)19)12(20)21/h8H,1,4-6H2,2-3H3,(H3-,13,15,16,17,18,19,20,21)/p+1
InChIKeySJEGHBURTNVECA-UHFFFAOYSA-O
MW303.29 g/mol
LogP0.71
Rot. Bonds7

About dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium

dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium (PubChem CID 57039804) has the molecular formula C12H19N2O7+ and a molecular weight of 303.29 g/mol. Its IUPAC name is dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium.

Molecular Properties

Compound Namedicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium
PubChem CID57039804
Molecular FormulaC12H19N2O7+
Molecular Weight303.29 g/mol
Exact Mass303.12
IUPAC Namedicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium
SMILESC=C(C)C(=O)NCCCC(C(=O)O)[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O7/c1-7(2)9(15)13-6-4-5-8(10(16)17)14(3,11(18)19)12(20)21/h8H,1,4-6H2,2-3H3,(H3-,13,15,16,17,18,19,20,21)/p+1
InChIKeySJEGHBURTNVECA-UHFFFAOYSA-O
XLogP0.71
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium?
The IUPAC name of dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium (CID 57039804) is dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium.
What is the SMILES notation for dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium?
The canonical SMILES for dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium is C=C(C)C(=O)NCCCC(C(=O)O)[N+](C)(C(=O)O)C(=O)O.
What is the InChIKey of dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium?
The InChIKey is SJEGHBURTNVECA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O7/c1-7(2)9(15)13-6-4-5-8(10(16)17)14(3,11(18)19)12(20)21/h8H,1,4-6H2,2-3H3,(H3-,13,15,16,17,18,19,20,21)/p+1.
What are the key properties of dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium?
dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium has a molecular weight of 303.29 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy-[1-carboxy-4-(2-methylprop-2-enoylamino)butyl]-methylazanium is sourced from PubChem (CID 57039804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).