(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C18H19N3O6 — CID 70711829

IUPAC(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(=O)O)[C@H](c2ccccn2)C1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H19N3O6/c22-16(20-7-11-4-5-15(27-11)18(25)26)10-21-8-12(13(9-21)17(23)24)14-3-1-2-6-19-14/h1-6,12-13H,7-10H2,(H,20,22)(H,23,24)(H,25,26)/t12-,13-/m1/s1
InChIKeyHGQNBHQEVVGKTO-CHWSQXEVSA-N
MW373.37 g/mol
LogP0.79
Rot. Bonds7

About (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 70711829) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID70711829
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@@H](C(=O)O)[C@H](c2ccccn2)C1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C18H19N3O6/c22-16(20-7-11-4-5-15(27-11)18(25)26)10-21-8-12(13(9-21)17(23)24)14-3-1-2-6-19-14/h1-6,12-13H,7-10H2,(H,20,22)(H,23,24)(H,25,26)/t12-,13-/m1/s1
InChIKeyHGQNBHQEVVGKTO-CHWSQXEVSA-N
XLogP0.79
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 70711829) is (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is O=C(CN1C[C@@H](C(=O)O)[C@H](c2ccccn2)C1)NCc1ccc(C(=O)O)o1.
What is the InChIKey of (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is HGQNBHQEVVGKTO-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-16(20-7-11-4-5-15(27-11)18(25)26)10-21-8-12(13(9-21)17(23)24)14-3-1-2-6-19-14/h1-6,12-13H,7-10H2,(H,20,22)(H,23,24)(H,25,26)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(5-carboxyfuran-2-yl)methylamino]-2-oxoethyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70711829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).