2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid

C14H21N3O9 — CID 87591507

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid
SMILESC=CC(=O)N(CCNC(C(=O)O)C(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H21N3O9/c1-2-9(18)17(4-3-15-12(13(23)24)14(25)26)6-5-16(7-10(19)20)8-11(21)22/h2,12,15H,1,3-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyGZRAZWUQIQVDJL-UHFFFAOYSA-N
MW375.33 g/mol
LogP-2.40
Rot. Bonds14

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid (PubChem CID 87591507) has the molecular formula C14H21N3O9 and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid
PubChem CID87591507
Molecular FormulaC14H21N3O9
Molecular Weight375.33 g/mol
Exact Mass375.13
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid
SMILESC=CC(=O)N(CCNC(C(=O)O)C(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H21N3O9/c1-2-9(18)17(4-3-15-12(13(23)24)14(25)26)6-5-16(7-10(19)20)8-11(21)22/h2,12,15H,1,3-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyGZRAZWUQIQVDJL-UHFFFAOYSA-N
XLogP-2.40
TPSA184.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 5-2.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid (CID 87591507) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid is C=CC(=O)N(CCNC(C(=O)O)C(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid?
The InChIKey is GZRAZWUQIQVDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O9/c1-2-9(18)17(4-3-15-12(13(23)24)14(25)26)6-5-16(7-10(19)20)8-11(21)22/h2,12,15H,1,3-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid has a molecular weight of 375.33 g/mol, XLogP of -2.40, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-prop-2-enoylamino]ethylamino]propanedioic acid is sourced from PubChem (CID 87591507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).