2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid

C17H22N2O8 — CID 22072677

IUPAC2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C17H22N2O8/c20-14(21)8-18(9-15(22)23)6-7-19(10-16(24)25)11-17(26)27-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyXQLGUWJWVWHFEA-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.41
Rot. Bonds13

About 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid (PubChem CID 22072677) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
PubChem CID22072677
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C17H22N2O8/c20-14(21)8-18(9-15(22)23)6-7-19(10-16(24)25)11-17(26)27-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyXQLGUWJWVWHFEA-UHFFFAOYSA-N
XLogP-0.41
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 18421191
benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
CID 59502420
4-[(2-oxo-2-phenylmethoxyethyl)-(2-phenylmethoxyethyl)amino]butanoic acid
CID 154635765
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
benzyl 2-aminoacetate
CID 122130027
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
CID 59622837
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid (CID 22072677) is 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)OCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid?
The InChIKey is XQLGUWJWVWHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8/c20-14(21)8-18(9-15(22)23)6-7-19(10-16(24)25)11-17(26)27-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid has a molecular weight of 382.37 g/mol, XLogP of -0.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 22072677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).