2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid

C16H20N2O8 — CID 70183422

IUPAC2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C16H20N2O8/c19-13(20)7-17(8-14(21)22)5-11-2-1-3-12(4-11)6-18(9-15(23)24)10-16(25)26/h1-4H,5-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyRQZVICARGUBJIY-UHFFFAOYSA-N
MW368.34 g/mol
LogP-0.37
Rot. Bonds12

About 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 70183422) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID70183422
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C16H20N2O8/c19-13(20)7-17(8-14(21)22)5-11-2-1-3-12(4-11)6-18(9-15(23)24)10-16(25)26/h1-4H,5-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyRQZVICARGUBJIY-UHFFFAOYSA-N
XLogP-0.37
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid (CID 70183422) is 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is RQZVICARGUBJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8/c19-13(20)7-17(8-14(21)22)5-11-2-1-3-12(4-11)6-18(9-15(23)24)10-16(25)26/h1-4H,5-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 368.34 g/mol, XLogP of -0.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(carboxymethyl)amino]methyl]phenyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 70183422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).