tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate

C12H24N2O3S — CID 162418200

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-8(11(16)17-12(2,3)4)14-10(15)9(13)6-7-18-5/h8-9H,6-7,13H2,1-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyAYNYJTUKDOKLGC-IUCAKERBSA-N
MW276.40 g/mol
LogP0.91
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate (PubChem CID 162418200) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate
PubChem CID162418200
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-8(11(16)17-12(2,3)4)14-10(15)9(13)6-7-18-5/h8-9H,6-7,13H2,1-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyAYNYJTUKDOKLGC-IUCAKERBSA-N
XLogP0.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate (CID 162418200) is tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate is CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate?
The InChIKey is AYNYJTUKDOKLGC-IUCAKERBSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-8(11(16)17-12(2,3)4)14-10(15)9(13)6-7-18-5/h8-9H,6-7,13H2,1-5H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate has a molecular weight of 276.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate is sourced from PubChem (CID 162418200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).