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

C19H25NO4 — CID 169444076

IUPAC(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1O)Cc1ccccc1
InChIInChI=1S/C19H25NO4/c21-17(20-12-14-8-4-5-9-16(14)18(20)22)11-15(19(23)24)10-13-6-2-1-3-7-13/h1-3,6-7,14-16,18,22H,4-5,8-12H2,(H,23,24)/t14-,15+,16-,18?/m1/s1
InChIKeyLMVPLMUVSVUGDC-INYHJIAOSA-N
MW331.41 g/mol
LogP2.29
Rot. Bonds5

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

(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid (PubChem CID 169444076) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
PubChem CID169444076
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1O)Cc1ccccc1
InChIInChI=1S/C19H25NO4/c21-17(20-12-14-8-4-5-9-16(14)18(20)22)11-15(19(23)24)10-13-6-2-1-3-7-13/h1-3,6-7,14-16,18,22H,4-5,8-12H2,(H,23,24)/t14-,15+,16-,18?/m1/s1
InChIKeyLMVPLMUVSVUGDC-INYHJIAOSA-N
XLogP2.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
CID 139636752
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 15018101
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
(2R)-2-benzyl-3-cyclopentylsulfonylpropanoic acid
CID 70042676
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
CID 15337449
(4-nitrophenyl) (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
CID 10503070
(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
CID 67853712

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid (CID 169444076) is (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid is O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1O)Cc1ccccc1.
What is the InChIKey of (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid?
The InChIKey is LMVPLMUVSVUGDC-INYHJIAOSA-N. The full InChI is InChI=1S/C19H25NO4/c21-17(20-12-14-8-4-5-9-16(14)18(20)22)11-15(19(23)24)10-13-6-2-1-3-7-13/h1-3,6-7,14-16,18,22H,4-5,8-12H2,(H,23,24)/t14-,15+,16-,18?/m1/s1.
What are the key properties of (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid?
(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 169444076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).