2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid

C18H14N4O10 — CID 102472215

IUPAC2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid
SMILESO=C(NC(C(=O)O)C(=O)O)c1ccnc(-c2cc(C(=O)NC(C(=O)O)C(=O)O)ccn2)c1
InChIInChI=1S/C18H14N4O10/c23-13(21-11(15(25)26)16(27)28)7-1-3-19-9(5-7)10-6-8(2-4-20-10)14(24)22-12(17(29)30)18(31)32/h1-6,11-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYRCTVUMJUJHKOS-UHFFFAOYSA-N
MW446.33 g/mol
LogP-1.32
Rot. Bonds9

About 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid

2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid (PubChem CID 102472215) has the molecular formula C18H14N4O10 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid
PubChem CID102472215
Molecular FormulaC18H14N4O10
Molecular Weight446.33 g/mol
Exact Mass446.07
IUPAC Name2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid
SMILESO=C(NC(C(=O)O)C(=O)O)c1ccnc(-c2cc(C(=O)NC(C(=O)O)C(=O)O)ccn2)c1
InChIInChI=1S/C18H14N4O10/c23-13(21-11(15(25)26)16(27)28)7-1-3-19-9(5-7)10-6-8(2-4-20-10)14(24)22-12(17(29)30)18(31)32/h1-6,11-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyYRCTVUMJUJHKOS-UHFFFAOYSA-N
XLogP-1.32
TPSA233.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-[(4-carboxyphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]benzoic acid
CID 102503336
N-[(1S)-1-cyclohexylethyl]-2-[4-[[(1S)-1-cyclohexylethyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxamide
CID 132516828
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
N-propan-2-yl-2-pyridazin-4-ylpyridine-4-carboxamide
CID 155914034
N-propyl-2-[4-(propylcarbamoyl)-2-pyridinyl]pyridine-4-carboxamide
CID 57050532
(2R)-3-methyl-2-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752669
(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
CID 114037388
magnesium 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate
CID 174186060
2-N,4-N-di(propan-2-yl)pyridine-2,4-dicarboxamide
CID 109078008
4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 115730315
2-(3-fluoro-5-methylphenyl)-N-propan-2-ylpyridine-4-carboxamide
CID 77078874
3-(2-methylphenyl)-3-[[2-(3-phenylphenyl)pyridine-4-carbonyl]amino]propanoic acid
CID 90092943

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid?
The IUPAC name of 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid (CID 102472215) is 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid?
The canonical SMILES for 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid is O=C(NC(C(=O)O)C(=O)O)c1ccnc(-c2cc(C(=O)NC(C(=O)O)C(=O)O)ccn2)c1.
What is the InChIKey of 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid?
The InChIKey is YRCTVUMJUJHKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O10/c23-13(21-11(15(25)26)16(27)28)7-1-3-19-9(5-7)10-6-8(2-4-20-10)14(24)22-12(17(29)30)18(31)32/h1-6,11-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid?
2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid has a molecular weight of 446.33 g/mol, XLogP of -1.32, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dicarboxymethylcarbamoyl)-2-pyridinyl]pyridine-4-carbonyl]amino]propanedioic acid is sourced from PubChem (CID 102472215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).