[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid

C15H29NO8S — CID 123137352

IUPAC[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid
SMILESCC(C)(CCS(=O)(=O)CC1COCCOCCOCCO1)NC(=O)O
InChIInChI=1S/C15H29NO8S/c1-15(2,16-14(17)18)3-10-25(19,20)12-13-11-23-7-6-21-4-5-22-8-9-24-13/h13,16H,3-12H2,1-2H3,(H,17,18)
InChIKeySMUNAQCHOKBLMQ-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.29
Rot. Bonds6

About [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid

[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid (PubChem CID 123137352) has the molecular formula C15H29NO8S and a molecular weight of 383.46 g/mol. Its IUPAC name is [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid
PubChem CID123137352
Molecular FormulaC15H29NO8S
Molecular Weight383.46 g/mol
Exact Mass383.16
IUPAC Name[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid
SMILESCC(C)(CCS(=O)(=O)CC1COCCOCCOCCO1)NC(=O)O
InChIInChI=1S/C15H29NO8S/c1-15(2,16-14(17)18)3-10-25(19,20)12-13-11-23-7-6-21-4-5-22-8-9-24-13/h13,16H,3-12H2,1-2H3,(H,17,18)
InChIKeySMUNAQCHOKBLMQ-UHFFFAOYSA-N
XLogP0.29
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
CID 87691638
N-tert-butyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)acetamide
CID 155141144
N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine
CID 140581492
N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
CID 140581503
ethane;2-ethyl-1,4-dioxane
CID 170734415
tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid
CID 66972068
2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid
CID 91046910
2-(1,4-dioxan-2-yl)acetic acid
CID 18469226
benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate
CID 86665530
2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid
CID 61457773
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
2-amino-N-(1,4-dioxan-2-ylmethyl)-4-methylsulfonylbutanamide
CID 54907981

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid?
The IUPAC name of [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid (CID 123137352) is [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid?
The canonical SMILES for [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid is CC(C)(CCS(=O)(=O)CC1COCCOCCOCCO1)NC(=O)O.
What is the InChIKey of [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid?
The InChIKey is SMUNAQCHOKBLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO8S/c1-15(2,16-14(17)18)3-10-25(19,20)12-13-11-23-7-6-21-4-5-22-8-9-24-13/h13,16H,3-12H2,1-2H3,(H,17,18).
What are the key properties of [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid?
[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid has a molecular weight of 383.46 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 123137352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).