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

C23H26N2O4 — CID 146503691

IUPACmethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(O)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-29-22(27)20(12-14-5-2-8-17(26)11-14)24-23(28)25-21-18-9-3-6-15(18)13-16-7-4-10-19(16)21/h2,5,8,11,13,20,26H,3-4,6-7,9-10,12H2,1H3,(H2,24,25,28)/t20-/m1/s1
InChIKeyMOQFTXYOFWPWEA-HXUWFJFHSA-N
MW394.47 g/mol
LogP3.28
Rot. Bonds5

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

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate (PubChem CID 146503691) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
PubChem CID146503691
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cccc(O)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-29-22(27)20(12-14-5-2-8-17(26)11-14)24-23(28)25-21-18-9-3-6-15(18)13-16-7-4-10-19(16)21/h2,5,8,11,13,20,26H,3-4,6-7,9-10,12H2,1H3,(H2,24,25,28)/t20-/m1/s1
InChIKeyMOQFTXYOFWPWEA-HXUWFJFHSA-N
XLogP3.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate (CID 146503691) is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1cccc(O)c1)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-(3-hydroxyphenyl)propanoate?
The InChIKey is MOQFTXYOFWPWEA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-22(27)20(12-14-5-2-8-17(26)11-14)24-23(28)25-21-18-9-3-6-15(18)13-16-7-4-10-19(16)21/h2,5,8,11,13,20,26H,3-4,6-7,9-10,12H2,1H3,(H2,24,25,28)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate?
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate has a molecular weight of 394.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 146503691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).