2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C11H21NO4S — CID 141480656

IUPAC2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)S
InChIInChI=1S/C11H21NO4S/c1-7(8(13)15-11(5,6)17)12-9(14)16-10(2,3)4/h7,17H,1-6H3,(H,12,14)/t7-/m0/s1
InChIKeyFREVHPCNABVVFD-ZETCQYMHSA-N
MW263.36 g/mol
LogP2.11
Rot. Bonds3

About 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 141480656) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID141480656
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)S
InChIInChI=1S/C11H21NO4S/c1-7(8(13)15-11(5,6)17)12-9(14)16-10(2,3)4/h7,17H,1-6H3,(H,12,14)/t7-/m0/s1
InChIKeyFREVHPCNABVVFD-ZETCQYMHSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 141480656) is 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)S.
What is the InChIKey of 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FREVHPCNABVVFD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-7(8(13)15-11(5,6)17)12-9(14)16-10(2,3)4/h7,17H,1-6H3,(H,12,14)/t7-/m0/s1.
What are the key properties of 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 263.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 141480656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).