2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid

C17H14N2O7 — CID 23110112

IUPAC2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid
SMILESO=C(OCc1ccccc1)c1ccc(C(=O)NC(C(=O)O)C(=O)O)nc1
InChIInChI=1S/C17H14N2O7/c20-14(19-13(15(21)22)16(23)24)12-7-6-11(8-18-12)17(25)26-9-10-4-2-1-3-5-10/h1-8,13H,9H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyGTYJPSRJWQETET-UHFFFAOYSA-N
MW358.31 g/mol
LogP0.71
Rot. Bonds7

About 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid

2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid (PubChem CID 23110112) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid
PubChem CID23110112
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid
SMILESO=C(OCc1ccccc1)c1ccc(C(=O)NC(C(=O)O)C(=O)O)nc1
InChIInChI=1S/C17H14N2O7/c20-14(19-13(15(21)22)16(23)24)12-7-6-11(8-18-12)17(25)26-9-10-4-2-1-3-5-10/h1-8,13H,9H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyGTYJPSRJWQETET-UHFFFAOYSA-N
XLogP0.71
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
CID 8017399
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
benzyl benzoate
CID 2345
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 39977098
5-bromo-N-phenylmethoxypyridine-2-carboxamide
CID 62998593
methyl 6-[[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]pyridine-3-carboxylate
CID 95234467
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-bromobenzoate
CID 603177
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid?
The IUPAC name of 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid (CID 23110112) is 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid.
What is the SMILES notation for 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid?
The canonical SMILES for 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid is O=C(OCc1ccccc1)c1ccc(C(=O)NC(C(=O)O)C(=O)O)nc1.
What is the InChIKey of 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid?
The InChIKey is GTYJPSRJWQETET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c20-14(19-13(15(21)22)16(23)24)12-7-6-11(8-18-12)17(25)26-9-10-4-2-1-3-5-10/h1-8,13H,9H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid?
2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid has a molecular weight of 358.31 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenylmethoxycarbonylpyridine-2-carbonyl)amino]propanedioic acid is sourced from PubChem (CID 23110112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).