tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate

C14H23NO4S — CID 171884233

IUPACtert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H23NO4S/c1-9-5-6-11(20-9)12(17)10(16)7-8-15-13(18)19-14(2,3)4/h5-6,10,12,16-17H,7-8H2,1-4H3,(H,15,18)
InChIKeyNLFMIDFYLOQOSV-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate (PubChem CID 171884233) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
PubChem CID171884233
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H23NO4S/c1-9-5-6-11(20-9)12(17)10(16)7-8-15-13(18)19-14(2,3)4/h5-6,10,12,16-17H,7-8H2,1-4H3,(H,15,18)
InChIKeyNLFMIDFYLOQOSV-UHFFFAOYSA-N
XLogP2.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate with MolForge

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Related Compounds

methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-3-carboxylic acid
CID 171884428
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245
tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
CID 170832840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate (CID 171884233) is tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate is Cc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate?
The InChIKey is NLFMIDFYLOQOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-9-5-6-11(20-9)12(17)10(16)7-8-15-13(18)19-14(2,3)4/h5-6,10,12,16-17H,7-8H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate has a molecular weight of 301.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate is sourced from PubChem (CID 171884233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).