ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate

C19H35NO7S — CID 70074513

IUPACethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO7S/c1-5-26-17(22)13-28(24,25)12-16(21)15(11-14-9-7-6-8-10-14)20-18(23)27-19(2,3)4/h14-16,21H,5-13H2,1-4H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyBIEUXOWKLVQRSL-JKSUJKDBSA-N
MW421.56 g/mol
LogP2.19
Rot. Bonds9

About ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate

ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate (PubChem CID 70074513) has the molecular formula C19H35NO7S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate
PubChem CID70074513
Molecular FormulaC19H35NO7S
Molecular Weight421.56 g/mol
Exact Mass421.21
IUPAC Nameethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO7S/c1-5-26-17(22)13-28(24,25)12-16(21)15(11-14-9-7-6-8-10-14)20-18(23)27-19(2,3)4/h14-16,21H,5-13H2,1-4H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyBIEUXOWKLVQRSL-JKSUJKDBSA-N
XLogP2.19
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 14590834
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-nitrobutan-2-yl]carbamate
CID 57286820
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
ethyl (2S,5S)-6-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 57122320
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate?
The IUPAC name of ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate (CID 70074513) is ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate?
The InChIKey is BIEUXOWKLVQRSL-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H35NO7S/c1-5-26-17(22)13-28(24,25)12-16(21)15(11-14-9-7-6-8-10-14)20-18(23)27-19(2,3)4/h14-16,21H,5-13H2,1-4H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate?
ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate has a molecular weight of 421.56 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate is sourced from PubChem (CID 70074513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).