tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate

C17H30N2O5S — CID 23318051

IUPACtert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCSCCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O5S/c1-16(2,3)23-13(20)11-19-8-10-25-9-7-12(14(19)21)18-15(22)24-17(4,5)6/h12H,7-11H2,1-6H3,(H,18,22)
InChIKeyJMADWHBZAUDHRV-UHFFFAOYSA-N
MW374.50 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate

tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate (PubChem CID 23318051) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate
PubChem CID23318051
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Nametert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCSCCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O5S/c1-16(2,3)23-13(20)11-19-8-10-25-9-7-12(14(19)21)18-15(22)24-17(4,5)6/h12H,7-11H2,1-6H3,(H,18,22)
InChIKeyJMADWHBZAUDHRV-UHFFFAOYSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate with MolForge

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Related Compounds

N-(Tert-butoxycarbonyl)-L-methionyl-L-alanine methyl ester
CID 45049922
tert-butyl (4R,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,5-dithiazocane-4-carboxylate
CID 178300348
methyl (tert-butoxycarbonyl)-L-methionylglycinate
CID 10853150
tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate
CID 162418200
Methyl N-(tert-butoxycarbonyl)glycylmethioninate
CID 334754
Methyl 2-(2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)propanoate
CID 335311
tert-butyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoate
CID 162418598
Boc-Gly-DL-Met-Gly-OH
CID 334753
Boc-met-gly-OH
CID 7016875
Boc-D-Met-Gly-OH
CID 7019049
tert-butyl N-[(2S)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamate
CID 10381224
ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetate
CID 10472076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate (CID 23318051) is tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate is CC(C)(C)OC(=O)CN1CCSCCC(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate?
The InChIKey is JMADWHBZAUDHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-16(2,3)23-13(20)11-19-8-10-25-9-7-12(14(19)21)18-15(22)24-17(4,5)6/h12H,7-11H2,1-6H3,(H,18,22).
What are the key properties of tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate?
tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate has a molecular weight of 374.50 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate is sourced from PubChem (CID 23318051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).