ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate

C16H29N3O8S — CID 137436596

IUPACethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)OS(=O)(=O)ON(C(N)=O)C1CCC(C(N)=O)CC1
InChIInChI=1S/C16H29N3O8S/c1-5-25-14(21)16(3,4)10(2)26-28(23,24)27-19(15(18)22)12-8-6-11(7-9-12)13(17)20/h10-12H,5-9H2,1-4H3,(H2,17,20)(H2,18,22)
InChIKeyZMDMAPAAMCRWTR-UHFFFAOYSA-N
MW423.49 g/mol
LogP0.58
Rot. Bonds9

About ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate

ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate (PubChem CID 137436596) has the molecular formula C16H29N3O8S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate
PubChem CID137436596
Molecular FormulaC16H29N3O8S
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Nameethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)OS(=O)(=O)ON(C(N)=O)C1CCC(C(N)=O)CC1
InChIInChI=1S/C16H29N3O8S/c1-5-25-14(21)16(3,4)10(2)26-28(23,24)27-19(15(18)22)12-8-6-11(7-9-12)13(17)20/h10-12H,5-9H2,1-4H3,(H2,17,20)(H2,18,22)
InChIKeyZMDMAPAAMCRWTR-UHFFFAOYSA-N
XLogP0.58
TPSA168.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate
CID 146363009
ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
CID 88862917
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
cyclopropanecarboxamide;propanamide
CID 174752815
ethyl 2-(cyclopropylamino)-2-ethyl-4-methylhexanoate
CID 60796428
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate (CID 137436596) is ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)OS(=O)(=O)ON(C(N)=O)C1CCC(C(N)=O)CC1.
What is the InChIKey of ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate?
The InChIKey is ZMDMAPAAMCRWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O8S/c1-5-25-14(21)16(3,4)10(2)26-28(23,24)27-19(15(18)22)12-8-6-11(7-9-12)13(17)20/h10-12H,5-9H2,1-4H3,(H2,17,20)(H2,18,22).
What are the key properties of ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate?
ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate has a molecular weight of 423.49 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate is sourced from PubChem (CID 137436596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).