2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid

C19H26N2O4 — CID 172657166

IUPAC2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(CC(=O)O)cc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H26N2O4/c1-12(22)20-17-7-15-10-21(11-16(15)8-18(17)23)9-14-4-2-13(3-5-14)6-19(24)25/h2-5,15-18,23H,6-11H2,1H3,(H,20,22)(H,24,25)/t15-,16+,17-,18-/m1/s1
InChIKeyKGDNFMVYRIZTHW-XMTFNYHQSA-N
MW346.43 g/mol
LogP1.02
Rot. Bonds5

About 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid

2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid (PubChem CID 172657166) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
PubChem CID172657166
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(CC(=O)O)cc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H26N2O4/c1-12(22)20-17-7-15-10-21(11-16(15)8-18(17)23)9-14-4-2-13(3-5-14)6-19(24)25/h2-5,15-18,23H,6-11H2,1H3,(H,20,22)(H,24,25)/t15-,16+,17-,18-/m1/s1
InChIKeyKGDNFMVYRIZTHW-XMTFNYHQSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid (CID 172657166) is 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(CC(=O)O)cc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid?
The InChIKey is KGDNFMVYRIZTHW-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-12(22)20-17-7-15-10-21(11-16(15)8-18(17)23)9-14-4-2-13(3-5-14)6-19(24)25/h2-5,15-18,23H,6-11H2,1H3,(H,20,22)(H,24,25)/t15-,16+,17-,18-/m1/s1.
What are the key properties of 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid?
2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 172657166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).