4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid

C19H21N3O5 — CID 75536797

IUPAC4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)cc1
InChIInChI=1S/C19H21N3O5/c23-17-15(21-9-12-1-3-14(4-2-12)19(25)26)11-27-16(17)10-22-18(24)13-5-7-20-8-6-13/h1-8,15-17,21,23H,9-11H2,(H,22,24)(H,25,26)/t15-,16-,17+/m1/s1
InChIKeyRPMUFUKSGALZGZ-ZACQAIPSSA-N
MW371.39 g/mol
LogP0.43
Rot. Bonds7

About 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid

4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid (PubChem CID 75536797) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid
PubChem CID75536797
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)cc1
InChIInChI=1S/C19H21N3O5/c23-17-15(21-9-12-1-3-14(4-2-12)19(25)26)11-27-16(17)10-22-18(24)13-5-7-20-8-6-13/h1-8,15-17,21,23H,9-11H2,(H,22,24)(H,25,26)/t15-,16-,17+/m1/s1
InChIKeyRPMUFUKSGALZGZ-ZACQAIPSSA-N
XLogP0.43
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[[3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 162812543
N-[[3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 162789942
4-fluoro-N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 75536640
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 75536621
N-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-4-fluorobenzamide
CID 75536639
N-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 75536789
N-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
CID 75536598
N-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 75367085
4-fluoro-N-[[(2R,3S,4R)-4-[(2-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 75536649
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75536647
N-[[4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
CID 162789965
N-[[3-hydroxy-4-(oxetan-3-ylamino)oxolan-2-yl]methyl]benzamide
CID 162944114

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid (CID 75536797) is 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)cc1.
What is the InChIKey of 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid?
The InChIKey is RPMUFUKSGALZGZ-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-17-15(21-9-12-1-3-14(4-2-12)19(25)26)11-27-16(17)10-22-18(24)13-5-7-20-8-6-13/h1-8,15-17,21,23H,9-11H2,(H,22,24)(H,25,26)/t15-,16-,17+/m1/s1.
What are the key properties of 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid?
4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R,4S,5R)-4-hydroxy-5-[(pyridine-4-carbonylamino)methyl]oxolan-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 75536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).