(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid

C25H29NO3 — CID 174478867

IUPAC(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid
SMILESO=C(C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1)N1CC2CCCCC2C1
InChIInChI=1S/C25H29NO3/c27-23(26-17-20-11-7-8-12-21(20)18-26)16-25(24(28)29,22-13-5-2-6-14-22)15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20-21H,7-8,11-12,15-18H2,(H,28,29)/t20?,21?,25-/m0/s1
InChIKeyIXRDCFSAJZSPQR-BAWHURIHSA-N
MW391.51 g/mol
LogP4.29
Rot. Bonds6

About (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid

(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid (PubChem CID 174478867) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid
PubChem CID174478867
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid
SMILESO=C(C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1)N1CC2CCCCC2C1
InChIInChI=1S/C25H29NO3/c27-23(26-17-20-11-7-8-12-21(20)18-26)16-25(24(28)29,22-13-5-2-6-14-22)15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20-21H,7-8,11-12,15-18H2,(H,28,29)/t20?,21?,25-/m0/s1
InChIKeyIXRDCFSAJZSPQR-BAWHURIHSA-N
XLogP4.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one
CID 120592446
2-benzyl-2-phenylbutanedioate
CID 78471369
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
CID 119951607
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
2-benzyl-8-methyl-2-phenylnonanoic acid
CID 154389519
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-benzylbutan-1-amine
CID 115559301

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid (CID 174478867) is (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid is O=C(C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1)N1CC2CCCCC2C1.
What is the InChIKey of (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is IXRDCFSAJZSPQR-BAWHURIHSA-N. The full InChI is InChI=1S/C25H29NO3/c27-23(26-17-20-11-7-8-12-21(20)18-26)16-25(24(28)29,22-13-5-2-6-14-22)15-19-9-3-1-4-10-19/h1-6,9-10,13-14,20-21H,7-8,11-12,15-18H2,(H,28,29)/t20?,21?,25-/m0/s1.
What are the key properties of (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid?
(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 174478867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).