2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid

C13H21N3O7 — CID 87260383

IUPAC2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESC=CC(=O)NC(C)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C13H21N3O7/c1-3-10(17)14-9(2)16(8-13(22)23)5-4-15(6-11(18)19)7-12(20)21/h3,9H,1,4-8H2,2H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyGFAMIZHEJDKYKP-UHFFFAOYSA-N
MW331.33 g/mol
LogP-1.51
Rot. Bonds12

About 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 87260383) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid
PubChem CID87260383
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESC=CC(=O)NC(C)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C13H21N3O7/c1-3-10(17)14-9(2)16(8-13(22)23)5-4-15(6-11(18)19)7-12(20)21/h3,9H,1,4-8H2,2H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyGFAMIZHEJDKYKP-UHFFFAOYSA-N
XLogP-1.51
TPSA147.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid (CID 87260383) is 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid is C=CC(=O)NC(C)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is GFAMIZHEJDKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-3-10(17)14-9(2)16(8-13(22)23)5-4-15(6-11(18)19)7-12(20)21/h3,9H,1,4-8H2,2H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 331.33 g/mol, XLogP of -1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl-[1-(prop-2-enoylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 87260383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).