2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid

C20H18N4O10 — CID 101054460

IUPAC2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)cn2)nc1
InChIInChI=1S/C20H18N4O10/c25-15(26)7-23(8-16(27)28)19(33)11-1-3-13(21-5-11)14-4-2-12(6-22-14)20(34)24(9-17(29)30)10-18(31)32/h1-6H,7-10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyJQADMUKMXKOKGG-UHFFFAOYSA-N
MW474.38 g/mol
LogP-0.63
Rot. Bonds11

About 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid

2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid (PubChem CID 101054460) has the molecular formula C20H18N4O10 and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid
PubChem CID101054460
Molecular FormulaC20H18N4O10
Molecular Weight474.38 g/mol
Exact Mass474.10
IUPAC Name2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)cn2)nc1
InChIInChI=1S/C20H18N4O10/c25-15(26)7-23(8-16(27)28)19(33)11-1-3-13(21-5-11)14-4-2-12(6-22-14)20(34)24(9-17(29)30)10-18(31)32/h1-6H,7-10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyJQADMUKMXKOKGG-UHFFFAOYSA-N
XLogP-0.63
TPSA215.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-chloropyridine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 62032806
2-[(6-chloropyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258051
2-[butan-2-yl-(6-methylpyridine-3-carbonyl)amino]acetic acid
CID 60830074
N,N-bis(2-amino-2-oxoethyl)-6-chloropyridine-3-carboxamide
CID 62923762
2-[2-phenylethyl-(6-propan-2-yloxypyridine-3-carbonyl)amino]acetic acid
CID 120540542
2-[1,3-benzothiazole-6-carbonyl(carboxymethyl)amino]acetic acid
CID 63651903
2-[carboxymethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]acetic acid
CID 63651939
methyl 2-[(2-methoxy-2-oxoethyl)-(6-methylpyridine-3-carbonyl)amino]acetate
CID 62952960
2-[(2-amino-2-oxoethyl)-(pyrimidine-5-carbonyl)amino]acetic acid
CID 107434520
2-[carboxymethyl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 104785578
5-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 60725372
methyl 2-[(6-fluoropyridine-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 63979190

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid (CID 101054460) is 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)cn2)nc1.
What is the InChIKey of 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is JQADMUKMXKOKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O10/c25-15(26)7-23(8-16(27)28)19(33)11-1-3-13(21-5-11)14-4-2-12(6-22-14)20(34)24(9-17(29)30)10-18(31)32/h1-6H,7-10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid?
2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 474.38 g/mol, XLogP of -0.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[bis(carboxymethyl)carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 101054460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).