tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C16H29NO5S — CID 10089060

IUPACtert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(=O)SC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5S/c1-11(18)23-10-12(17-14(20)22-16(5,6)7)8-9-13(19)21-15(2,3)4/h12H,8-10H2,1-7H3,(H,17,20)/t12-/m0/s1
InChIKeyJMYLHVFUQSQNKY-LBPRGKRZSA-N
MW347.48 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10089060) has the molecular formula C16H29NO5S and a molecular weight of 347.48 g/mol. Its IUPAC name is tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID10089060
Molecular FormulaC16H29NO5S
Molecular Weight347.48 g/mol
Exact Mass347.18
IUPAC Nametert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(=O)SC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5S/c1-11(18)23-10-12(17-14(20)22-16(5,6)7)8-9-13(19)21-15(2,3)4/h12H,8-10H2,1-7H3,(H,17,20)/t12-/m0/s1
InChIKeyJMYLHVFUQSQNKY-LBPRGKRZSA-N
XLogP3.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10089060) is tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(=O)SC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is JMYLHVFUQSQNKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29NO5S/c1-11(18)23-10-12(17-14(20)22-16(5,6)7)8-9-13(19)21-15(2,3)4/h12H,8-10H2,1-7H3,(H,17,20)/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 347.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).