tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H27NO4S2 — CID 12042177

IUPACtert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CSSC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4S2/c1-14(2,3)19-12(17)11(7-10-8-21-22-9-10)16-13(18)20-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,18)/t11-/m0/s1
InChIKeyPFYQFWFKQYXYAG-NSHDSACASA-N
MW349.52 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 12042177) has the molecular formula C15H27NO4S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID12042177
Molecular FormulaC15H27NO4S2
Molecular Weight349.52 g/mol
Exact Mass349.14
IUPAC Nametert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CSSC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4S2/c1-14(2,3)19-12(17)11(7-10-8-21-22-9-10)16-13(18)20-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,18)/t11-/m0/s1
InChIKeyPFYQFWFKQYXYAG-NSHDSACASA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 12042177) is tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CC1CSSC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PFYQFWFKQYXYAG-NSHDSACASA-N. The full InChI is InChI=1S/C15H27NO4S2/c1-14(2,3)19-12(17)11(7-10-8-21-22-9-10)16-13(18)20-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 349.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 12042177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).