2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid

C12H21N3O6 — CID 89374751

IUPAC2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid
SMILESC=C(O)CN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O
InChIInChI=1S/C12H21N3O6/c1-9(16)5-14(7-11(18)19)3-4-15(8-12(20)21)6-10(17)13-2/h16H,1,3-8H2,2H3,(H,13,17)(H,18,19)(H,20,21)
InChIKeyKGOBTHFMEQLAHG-UHFFFAOYSA-N
MW303.31 g/mol
LogP-1.42
Rot. Bonds11

About 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid

2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid (PubChem CID 89374751) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid
PubChem CID89374751
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid
SMILESC=C(O)CN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O
InChIInChI=1S/C12H21N3O6/c1-9(16)5-14(7-11(18)19)3-4-15(8-12(20)21)6-10(17)13-2/h16H,1,3-8H2,2H3,(H,13,17)(H,18,19)(H,20,21)
InChIKeyKGOBTHFMEQLAHG-UHFFFAOYSA-N
XLogP-1.42
TPSA130.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid (CID 89374751) is 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid is C=C(O)CN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid?
The InChIKey is KGOBTHFMEQLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-9(16)5-14(7-11(18)19)3-4-15(8-12(20)21)6-10(17)13-2/h16H,1,3-8H2,2H3,(H,13,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid?
2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid has a molecular weight of 303.31 g/mol, XLogP of -1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl-(2-hydroxyprop-2-enyl)amino]acetic acid is sourced from PubChem (CID 89374751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).