methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate

C24H28N2O4 — CID 146503643

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(CO)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H28N2O4/c1-30-23(28)21(12-15-5-2-6-16(11-15)14-27)25-24(29)26-22-19-9-3-7-17(19)13-18-8-4-10-20(18)22/h2,5-6,11,13,21,27H,3-4,7-10,12,14H2,1H3,(H2,25,26,29)
InChIKeyWYWBMUKKMNSMFD-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate (PubChem CID 146503643) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
PubChem CID146503643
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(CO)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H28N2O4/c1-30-23(28)21(12-15-5-2-6-16(11-15)14-27)25-24(29)26-22-19-9-3-7-17(19)13-18-8-4-10-20(18)22/h2,5-6,11,13,21,27H,3-4,7-10,12,14H2,1H3,(H2,25,26,29)
InChIKeyWYWBMUKKMNSMFD-UHFFFAOYSA-N
XLogP3.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
CID 159689199
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methane;methyl 2-amino-3-(1-methylpyrazol-4-yl)propanoate;methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 157456061
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
methyl (2R)-2-(carbamoylamino)-3-[3-(iodomethyl)phenyl]propanoate
CID 91099689

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate (CID 146503643) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate is COC(=O)C(Cc1cccc(CO)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate?
The InChIKey is WYWBMUKKMNSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-30-23(28)21(12-15-5-2-6-16(11-15)14-27)25-24(29)26-22-19-9-3-7-17(19)13-18-8-4-10-20(18)22/h2,5-6,11,13,21,27H,3-4,7-10,12,14H2,1H3,(H2,25,26,29).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate has a molecular weight of 408.50 g/mol, XLogP of 3.06, 6 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-[3-(hydroxymethyl)phenyl]propanoate is sourced from PubChem (CID 146503643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).