tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C17H31NO5S — CID 10406307

IUPACtert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCC(=O)SC[C@H](CCC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5S/c1-12(19)24-11-13(9-10-14(20)22-16(2,3)4)18(8)15(21)23-17(5,6)7/h13H,9-11H2,1-8H3/t13-/m0/s1
InChIKeyZPYCTGSNOXQDFX-ZDUSSCGKSA-N
MW361.50 g/mol
LogP3.62
Rot. Bonds6

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

tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 10406307) has the molecular formula C17H31NO5S and a molecular weight of 361.50 g/mol. Its IUPAC name is tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID10406307
Molecular FormulaC17H31NO5S
Molecular Weight361.50 g/mol
Exact Mass361.19
IUPAC Nametert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCC(=O)SC[C@H](CCC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5S/c1-12(19)24-11-13(9-10-14(20)22-16(2,3)4)18(8)15(21)23-17(5,6)7/h13H,9-11H2,1-8H3/t13-/m0/s1
InChIKeyZPYCTGSNOXQDFX-ZDUSSCGKSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
CID 138967394
Tert-butyl 4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138968159
Tert-butyl 5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 89583247
tert-butyl 5-acetylsulfanylpentanoate;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate
CID 160463761
tert-butyl 5-acetylsulfanylpentanoate;methane;S-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] ethanethioate
CID 162002250
tert-butyl (4S)-6-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10021504
tert-butyl (4S)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10089060
tert-butyl (4R)-5-acetylsulfanyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10315691
tert-butyl (4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]pentanoate
CID 10371902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 10406307) is tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CC(=O)SC[C@H](CCC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is ZPYCTGSNOXQDFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31NO5S/c1-12(19)24-11-13(9-10-14(20)22-16(2,3)4)18(8)15(21)23-17(5,6)7/h13H,9-11H2,1-8H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 361.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-acetylsulfanyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 10406307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).