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

C23H26N2O4 — CID 146503657

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccccc1O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-29-22(27)19(13-16-6-2-3-11-20(16)26)24-23(28)25-21-17-9-4-7-14(17)12-15-8-5-10-18(15)21/h2-3,6,11-12,19,26H,4-5,7-10,13H2,1H3,(H2,24,25,28)
InChIKeyXAJVQORJLLIOAP-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.28
Rot. Bonds5

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

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate (PubChem CID 146503657) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate
PubChem CID146503657
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccccc1O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-29-22(27)19(13-16-6-2-3-11-20(16)26)24-23(28)25-21-17-9-4-7-14(17)12-15-8-5-10-18(15)21/h2-3,6,11-12,19,26H,4-5,7-10,13H2,1H3,(H2,24,25,28)
InChIKeyXAJVQORJLLIOAP-UHFFFAOYSA-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

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

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Related Compounds

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331060
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
CID 146503692
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331061
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
2-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503662
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503676
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 146503683
2-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 146503685
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
CID 146503691
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146503708
2-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146503709

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate (CID 146503657) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccccc1O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate?
The InChIKey is XAJVQORJLLIOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-22(27)19(13-16-6-2-3-11-20(16)26)24-23(28)25-21-17-9-4-7-14(17)12-15-8-5-10-18(15)21/h2-3,6,11-12,19,26H,4-5,7-10,13H2,1H3,(H2,24,25,28).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-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 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 146503657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).