tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate

C19H30N2O4S — CID 135034802

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate
SMILESCSc1ccc(C(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O4S/c1-18(2,3)24-16(22)20-12-15(21-17(23)25-19(4,5)6)13-8-10-14(26-7)11-9-13/h8-11,15H,12H2,1-7H3,(H,20,22)(H,21,23)
InChIKeyPOKBQBPKPXSDOF-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.50
Rot. Bonds5

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate (PubChem CID 135034802) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate
PubChem CID135034802
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate
SMILESCSc1ccc(C(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O4S/c1-18(2,3)24-16(22)20-12-15(21-17(23)25-19(4,5)6)13-8-10-14(26-7)11-9-13/h8-11,15H,12H2,1-7H3,(H,20,22)(H,21,23)
InChIKeyPOKBQBPKPXSDOF-UHFFFAOYSA-N
XLogP4.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-(2-amino-1-phenylethyl)carbamate
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tert-butyl N-(2-amino-2-phenylethyl)carbamate
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tert-butyl N-((2R)-2-amino-2-phenylethyl)carbamate
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tert-butyl N-((1S)-2-amino-1-phenylethyl)carbamate
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(S)-tert-Butyl (2-amino-2-phenylethyl)carbamate
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Tert-butyl (1-amino-1-phenylpropan-2-yl)carbamate
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tert-butyl N-(2-amino-1-phenylpropyl)carbamate
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Tert-butyl 3-[(3,4-dihydro-2H-1-benzothiopyran-4-YL)amino]piperidine-1-carboxylate
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(S,E)-N-Boc-1-phenyl-4-(phenylsulfonyl)but-3-en-2-amine
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[2-tert-Butoxycarbonylamino-2-(4-fluoro-phenyl)-ethylsulfanyl]-acetic acid methyl ester
CID 58200302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate (CID 135034802) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate is CSc1ccc(C(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate?
The InChIKey is POKBQBPKPXSDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-18(2,3)24-16(22)20-12-15(21-17(23)25-19(4,5)6)13-8-10-14(26-7)11-9-13/h8-11,15H,12H2,1-7H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate has a molecular weight of 382.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfanylphenyl)ethyl]carbamate is sourced from PubChem (CID 135034802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).