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

C23H26N2O4 — CID 135331061

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-29-22(27)20(12-14-8-10-17(26)11-9-14)24-23(28)25-21-18-6-2-4-15(18)13-16-5-3-7-19(16)21/h8-11,13,20,26H,2-7,12H2,1H3,(H2,24,25,28)
InChIKeyURCDQFJKZDAFED-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-(4-hydroxyphenyl)propanoate

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 135331061) 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-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID135331061
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-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O4/c1-29-22(27)20(12-14-8-10-17(26)11-9-14)24-23(28)25-21-18-6-2-4-15(18)13-16-5-3-7-19(16)21/h8-11,13,20,26H,2-7,12H2,1H3,(H2,24,25,28)
InChIKeyURCDQFJKZDAFED-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-(4-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-(2-hydroxyphenyl)propanoate
CID 146503657
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
CID 146503692
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503750
N-(anilinocarbonyl)tyrosine
CID 2926832
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503681
methyl (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146558903
(S)-3-(4-Hydroxy-phenyl)-2-(3-phenyl-ureido)-propionic acid ethyl ester
CID 44281598
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
Methyl 3-(4-hydroxyphenyl)-2-({[3-(trifluoromethyl)phenyl]amino}carbonylamino) propanoate
CID 4441576
methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 40554479
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 40554481

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate (CID 135331061) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is URCDQFJKZDAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-22(27)20(12-14-8-10-17(26)11-9-14)24-23(28)25-21-18-6-2-4-15(18)13-16-5-3-7-19(16)21/h8-11,13,20,26H,2-7,12H2,1H3,(H2,24,25,28).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-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-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 135331061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).