tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate

C13H26N2O4S — CID 88622275

IUPACtert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4S/c1-12(2,3)18-10(16)14-7-9(8-20)15-11(17)19-13(4,5)6/h9,20H,7-8H2,1-6H3,(H,14,16)(H,15,17)
InChIKeyZGUZYYQIAXTUQG-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate (PubChem CID 88622275) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
PubChem CID88622275
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4S/c1-12(2,3)18-10(16)14-7-9(8-20)15-11(17)19-13(4,5)6/h9,20H,7-8H2,1-6H3,(H,14,16)(H,15,17)
InChIKeyZGUZYYQIAXTUQG-UHFFFAOYSA-N
XLogP2.33
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
CID 88898467
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
CID 130826642
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 162390279
tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate
CID 169075876
(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate (CID 88622275) is tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is ZGUZYYQIAXTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-12(2,3)18-10(16)14-7-9(8-20)15-11(17)19-13(4,5)6/h9,20H,7-8H2,1-6H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 306.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 88622275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).