tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate

C14H28N2O4S2 — CID 87968324

IUPACtert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(CN)SSC(CN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)9(7-15)21-22-10(8-16)12(18)20-14(4,5)6/h9-10H,7-8,15-16H2,1-6H3
InChIKeyINLPSEPKZFVNNC-UHFFFAOYSA-N
MW352.52 g/mol
LogP1.71
Rot. Bonds7

About tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate

tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate (PubChem CID 87968324) has the molecular formula C14H28N2O4S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
PubChem CID87968324
Molecular FormulaC14H28N2O4S2
Molecular Weight352.52 g/mol
Exact Mass352.15
IUPAC Nametert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(CN)SSC(CN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)9(7-15)21-22-10(8-16)12(18)20-14(4,5)6/h9-10H,7-8,15-16H2,1-6H3
InChIKeyINLPSEPKZFVNNC-UHFFFAOYSA-N
XLogP1.71
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
ditert-butyl 2-amino-3-(aminomethyl)butanedioate
CID 154956810
tert-butyl (2S)-2-(aminomethyl)-4-hydroxy-4-methylpentanoate
CID 89058843
tert-butyl 2-amino-5-[[4-amino-2-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]disulfanyl]-4-bromopentanoate
CID 87191102
tert-butyl 2-(aminomethyl)-4-bromobutanoate
CID 87721894
tert-butyl 2-(1-aminopropan-2-ylsulfanyl)acetate
CID 66244144
tert-butyl 4-amino-2-bromobutanoate
CID 57000129
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl (2R)-3-amino-2-(propylsulfonylamino)propanoate
CID 59913383
1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate
CID 11242914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
The IUPAC name of tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate (CID 87968324) is tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate is CC(C)(C)OC(=O)C(CN)SSC(CN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
The InChIKey is INLPSEPKZFVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)9(7-15)21-22-10(8-16)12(18)20-14(4,5)6/h9-10H,7-8,15-16H2,1-6H3.
What are the key properties of tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate has a molecular weight of 352.52 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate is sourced from PubChem (CID 87968324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).