(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid

C23H25NO4 — CID 137462791

IUPAC(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C23H25NO4/c25-22(26)20(13-12-15-6-2-1-3-7-15)28-23(27)24-21-18-10-4-8-16(18)14-17-9-5-11-19(17)21/h1-3,6-7,14,20H,4-5,8-13H2,(H,24,27)(H,25,26)/t20-/m1/s1
InChIKeyLCASIMZLFVDJOE-HXUWFJFHSA-N
MW379.46 g/mol
LogP4.30
Rot. Bonds6

About (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid (PubChem CID 137462791) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid
PubChem CID137462791
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C23H25NO4/c25-22(26)20(13-12-15-6-2-1-3-7-15)28-23(27)24-21-18-10-4-8-16(18)14-17-9-5-11-19(17)21/h1-3,6-7,14,20H,4-5,8-13H2,(H,24,27)(H,25,26)/t20-/m1/s1
InChIKeyLCASIMZLFVDJOE-HXUWFJFHSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid (CID 137462791) is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid?
The InChIKey is LCASIMZLFVDJOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25NO4/c25-22(26)20(13-12-15-6-2-1-3-7-15)28-23(27)24-21-18-10-4-8-16(18)14-17-9-5-11-19(17)21/h1-3,6-7,14,20H,4-5,8-13H2,(H,24,27)(H,25,26)/t20-/m1/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid?
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-4-phenylbutanoic acid is sourced from PubChem (CID 137462791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).