2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

C22H24N2O4 — CID 146503709

IUPAC2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H24N2O4/c25-16-9-7-13(8-10-16)11-19(21(26)27)23-22(28)24-20-17-5-1-3-14(17)12-15-4-2-6-18(15)20/h7-10,12,19,25H,1-6,11H2,(H,26,27)(H2,23,24,28)
InChIKeyGKFUANVRHSZYKY-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.19
Rot. Bonds5

About 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 146503709) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID146503709
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H24N2O4/c25-16-9-7-13(8-10-16)11-19(21(26)27)23-22(28)24-20-17-5-1-3-14(17)12-15-4-2-6-18(15)20/h7-10,12,19,25H,1-6,11H2,(H,26,27)(H2,23,24,28)
InChIKeyGKFUANVRHSZYKY-UHFFFAOYSA-N
XLogP3.19
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 146503709) is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is GKFUANVRHSZYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-16-9-7-13(8-10-16)11-19(21(26)27)23-22(28)24-20-17-5-1-3-14(17)12-15-4-2-6-18(15)20/h7-10,12,19,25H,1-6,11H2,(H,26,27)(H2,23,24,28).
What are the key properties of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 146503709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).