tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C17H31NO5S — CID 10021504

IUPACtert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(=O)SCC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5S/c1-12(19)24-11-10-13(18-15(21)23-17(5,6)7)8-9-14(20)22-16(2,3)4/h13H,8-11H2,1-7H3,(H,18,21)/t13-/m0/s1
InChIKeyOBIBHNUTXJWNTA-ZDUSSCGKSA-N
MW361.50 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 10021504) has the molecular formula C17H31NO5S and a molecular weight of 361.50 g/mol. Its IUPAC name is tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID10021504
Molecular FormulaC17H31NO5S
Molecular Weight361.50 g/mol
Exact Mass361.19
IUPAC Nametert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(=O)SCC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5S/c1-12(19)24-11-10-13(18-15(21)23-17(5,6)7)8-9-14(20)22-16(2,3)4/h13H,8-11H2,1-7H3,(H,18,21)/t13-/m0/s1
InChIKeyOBIBHNUTXJWNTA-ZDUSSCGKSA-N
XLogP3.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.67
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)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 10021504) is tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(=O)SCC[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is OBIBHNUTXJWNTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31NO5S/c1-12(19)24-11-10-13(18-15(21)23-17(5,6)7)8-9-14(20)22-16(2,3)4/h13H,8-11H2,1-7H3,(H,18,21)/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 361.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 10021504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).