2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid

C24H41NO9S2 — CID 22852344

IUPAC2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CCC2(C(=O)O)S(=O)(=O)CCCS2(=O)=O)OC1(C)C
InChIInChI=1S/C24H41NO9S2/c1-22(2,3)34-21(28)25-18(16-17-10-7-6-8-11-17)19(33-23(25,4)5)12-13-24(20(26)27)35(29,30)14-9-15-36(24,31)32/h17-19H,6-16H2,1-5H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyXUFRDVFMCGSQBV-OALUTQOASA-N
MW551.72 g/mol
LogP3.49
Rot. Bonds6

About 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid

2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid (PubChem CID 22852344) has the molecular formula C24H41NO9S2 and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid
PubChem CID22852344
Molecular FormulaC24H41NO9S2
Molecular Weight551.72 g/mol
Exact Mass551.22
IUPAC Name2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CCC2(C(=O)O)S(=O)(=O)CCCS2(=O)=O)OC1(C)C
InChIInChI=1S/C24H41NO9S2/c1-22(2,3)34-21(28)25-18(16-17-10-7-6-8-11-17)19(33-23(25,4)5)12-13-24(20(26)27)35(29,30)14-9-15-36(24,31)32/h17-19H,6-16H2,1-5H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyXUFRDVFMCGSQBV-OALUTQOASA-N
XLogP3.49
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1,1,3,3-tetraoxo-1,3-dithian-2-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 15107583
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2S)-2-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139646157
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate
CID 70072279
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14724388
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 14654508
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14654502
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate
CID 70085174
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399386

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid?
The IUPAC name of 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid (CID 22852344) is 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid.
What is the SMILES notation for 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid?
The canonical SMILES for 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CCC2(C(=O)O)S(=O)(=O)CCCS2(=O)=O)OC1(C)C.
What is the InChIKey of 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid?
The InChIKey is XUFRDVFMCGSQBV-OALUTQOASA-N. The full InChI is InChI=1S/C24H41NO9S2/c1-22(2,3)34-21(28)25-18(16-17-10-7-6-8-11-17)19(33-23(25,4)5)12-13-24(20(26)27)35(29,30)14-9-15-36(24,31)32/h17-19H,6-16H2,1-5H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid?
2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid has a molecular weight of 551.72 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid is sourced from PubChem (CID 22852344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).