2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one

C24H38N2O9 — CID 70410107

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
SMILESC=C1CCC(C)C(C)(C)C1C=CC(C)=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22O.C10H16N2O8/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h8-9,11,13H,1,6-7H2,2-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyAIRBFAJBCVBJLK-UHFFFAOYSA-N
MW498.57 g/mol
LogP1.69
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one (PubChem CID 70410107) has the molecular formula C24H38N2O9 and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
PubChem CID70410107
Molecular FormulaC24H38N2O9
Molecular Weight498.57 g/mol
Exact Mass498.26
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
SMILESC=C1CCC(C)C(C)(C)C1C=CC(C)=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22O.C10H16N2O8/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h8-9,11,13H,1,6-7H2,2-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyAIRBFAJBCVBJLK-UHFFFAOYSA-N
XLogP1.69
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one (CID 70410107) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one is C=C1CCC(C)C(C)(C)C1C=CC(C)=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
The InChIKey is AIRBFAJBCVBJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C10H16N2O8/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h8-9,11,13H,1,6-7H2,2-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one has a molecular weight of 498.57 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one is sourced from PubChem (CID 70410107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).