6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C17H17N3O6 — CID 164617954

IUPAC6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESC[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C17H17N3O6/c1-10(15(21)22)20(8-11-4-2-6-13(18-11)16(23)24)9-12-5-3-7-14(19-12)17(25)26/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t10-/m1/s1
InChIKeySQRGCEONWJCEMN-SNVBAGLBSA-N
MW359.34 g/mol
LogP1.35
Rot. Bonds8

About 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 164617954) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID164617954
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESC[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C17H17N3O6/c1-10(15(21)22)20(8-11-4-2-6-13(18-11)16(23)24)9-12-5-3-7-14(19-12)17(25)26/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t10-/m1/s1
InChIKeySQRGCEONWJCEMN-SNVBAGLBSA-N
XLogP1.35
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 164617954) is 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is C[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is SQRGCEONWJCEMN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-10(15(21)22)20(8-11-4-2-6-13(18-11)16(23)24)9-12-5-3-7-14(19-12)17(25)26/h2-7,10H,8-9H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t10-/m1/s1.
What are the key properties of 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164617954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).