4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid

C19H26N2O4 — CID 138032675

IUPAC4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1C[C@H]2C[C@@H](O)CC[C@H]2C1
InChIInChI=1S/C19H26N2O4/c1-12(21-10-15-6-7-17(22)8-16(15)11-21)18(23)20-9-13-2-4-14(5-3-13)19(24)25/h2-5,12,15-17,22H,6-11H2,1H3,(H,20,23)(H,24,25)/t12?,15-,16+,17-/m0/s1
InChIKeyXRULBNWGPNDXEG-BHJGYWERSA-N
MW346.43 g/mol
LogP1.48
Rot. Bonds5

About 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid

4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid (PubChem CID 138032675) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid
PubChem CID138032675
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1C[C@H]2C[C@@H](O)CC[C@H]2C1
InChIInChI=1S/C19H26N2O4/c1-12(21-10-15-6-7-17(22)8-16(15)11-21)18(23)20-9-13-2-4-14(5-3-13)19(24)25/h2-5,12,15-17,22H,6-11H2,1H3,(H,20,23)(H,24,25)/t12?,15-,16+,17-/m0/s1
InChIKeyXRULBNWGPNDXEG-BHJGYWERSA-N
XLogP1.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
CID 136550801
4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
CID 138028757
4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
CID 138045796
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 11931788
(2R)-N-benzyl-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide
CID 97064355
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60510128
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95308982
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 31873600

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid (CID 138032675) is 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid is CC(C(=O)NCc1ccc(C(=O)O)cc1)N1C[C@H]2C[C@@H](O)CC[C@H]2C1.
What is the InChIKey of 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid?
The InChIKey is XRULBNWGPNDXEG-BHJGYWERSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-12(21-10-15-6-7-17(22)8-16(15)11-21)18(23)20-9-13-2-4-14(5-3-13)19(24)25/h2-5,12,15-17,22H,6-11H2,1H3,(H,20,23)(H,24,25)/t12?,15-,16+,17-/m0/s1.
What are the key properties of 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid?
4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 138032675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).