methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate

C23H26N2O3 — CID 146503750

IUPACmethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O3/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyINCAQYZCPRUSCC-HXUWFJFHSA-N
MW378.47 g/mol
LogP3.57
Rot. Bonds5

About methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate (PubChem CID 146503750) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
PubChem CID146503750
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O3/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27)/t20-/m1/s1
InChIKeyINCAQYZCPRUSCC-HXUWFJFHSA-N
XLogP3.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate (CID 146503750) is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
The InChIKey is INCAQYZCPRUSCC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate has a molecular weight of 378.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 146503750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).