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

C24H28N2O3 — CID 162659475

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H28N2O3/c1-29-23(27)21(14-13-16-7-3-2-4-8-16)25-24(28)26-22-19-11-5-9-17(19)15-18-10-6-12-20(18)22/h2-4,7-8,15,21H,5-6,9-14H2,1H3,(H2,25,26,28)
InChIKeyIXBBGBOYEKTLRF-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.96
Rot. Bonds6

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

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate (PubChem CID 162659475) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
PubChem CID162659475
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H28N2O3/c1-29-23(27)21(14-13-16-7-3-2-4-8-16)25-24(28)26-22-19-11-5-9-17(19)15-18-10-6-12-20(18)22/h2-4,7-8,15,21H,5-6,9-14H2,1H3,(H2,25,26,28)
InChIKeyIXBBGBOYEKTLRF-UHFFFAOYSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
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 (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
(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
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate (CID 162659475) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate?
The InChIKey is IXBBGBOYEKTLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-29-23(27)21(14-13-16-7-3-2-4-8-16)25-24(28)26-22-19-11-5-9-17(19)15-18-10-6-12-20(18)22/h2-4,7-8,15,21H,5-6,9-14H2,1H3,(H2,25,26,28).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate has a molecular weight of 392.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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)-4-phenylbutanoate is sourced from PubChem (CID 162659475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).