methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H31N3O5 — CID 146558757

IUPACmethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-12-17(19(26)29-4)24-20(27)25-18-15-9-5-7-13(15)11-14-8-6-10-16(14)18/h11,17H,5-10,12H2,1-4H3,(H,23,28)(H2,24,25,27)/t17-/m1/s1
InChIKeyISCSUOMNTOQSSS-QGZVFWFLSA-N
MW417.51 g/mol
LogP2.85
Rot. Bonds5

About methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 146558757) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID146558757
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namemethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-12-17(19(26)29-4)24-20(27)25-18-15-9-5-7-13(15)11-14-8-6-10-16(14)18/h11,17H,5-10,12H2,1-4H3,(H,23,28)(H2,24,25,27)/t17-/m1/s1
InChIKeyISCSUOMNTOQSSS-QGZVFWFLSA-N
XLogP2.85
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
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-pyrazin-2-ylpropanoate
CID 146558910
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
(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
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 (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
methyl 2-[(2,6-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3701206
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 146558757) is methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](CNC(=O)OC(C)(C)C)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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ISCSUOMNTOQSSS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-12-17(19(26)29-4)24-20(27)25-18-15-9-5-7-13(15)11-14-8-6-10-16(14)18/h11,17H,5-10,12H2,1-4H3,(H,23,28)(H2,24,25,27)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 417.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 146558757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).