tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate

C18H23NO4S — CID 170832840

IUPACtert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)23-17(22)19-11-13(20)16(21)15-10-9-14(24-15)12-7-5-4-6-8-12/h4-10,13,16,20-21H,11H2,1-3H3,(H,19,22)
InChIKeyRNZWOIGJFLTHED-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.33
Rot. Bonds5

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

tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate (PubChem CID 170832840) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
PubChem CID170832840
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H23NO4S/c1-18(2,3)23-17(22)19-11-13(20)16(21)15-10-9-14(24-15)12-7-5-4-6-8-12/h4-10,13,16,20-21H,11H2,1-3H3,(H,19,22)
InChIKeyRNZWOIGJFLTHED-UHFFFAOYSA-N
XLogP3.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832259
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833181
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate (CID 170832840) is tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate?
The InChIKey is RNZWOIGJFLTHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-18(2,3)23-17(22)19-11-13(20)16(21)15-10-9-14(24-15)12-7-5-4-6-8-12/h4-10,13,16,20-21H,11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate has a molecular weight of 349.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate is sourced from PubChem (CID 170832840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).