2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid

C10H19NO5S — CID 12919688

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(14)11-7(8(12)13)5-6-17(4)15/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyFVSDTYGQCVACMH-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.73
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid (PubChem CID 12919688) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
PubChem CID12919688
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(14)11-7(8(12)13)5-6-17(4)15/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyFVSDTYGQCVACMH-UHFFFAOYSA-N
XLogP0.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
CID 130826642
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid (CID 12919688) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid is CS(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid?
The InChIKey is FVSDTYGQCVACMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)16-9(14)11-7(8(12)13)5-6-17(4)15/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 12919688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).