(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C12H21NO6S — CID 82841944

IUPAC(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NS(=O)(=O)CC1CC1)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-12(2,3)19-10(14)6-9(11(15)16)13-20(17,18)7-8-4-5-8/h8-9,13H,4-7H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyIDAGGVCWUUHNJU-VIFPVBQESA-N
MW307.37 g/mol
LogP0.50
Rot. Bonds7

About (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 82841944) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID82841944
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NS(=O)(=O)CC1CC1)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-12(2,3)19-10(14)6-9(11(15)16)13-20(17,18)7-8-4-5-8/h8-9,13H,4-7H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyIDAGGVCWUUHNJU-VIFPVBQESA-N
XLogP0.50
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,2-dimethylpropylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813422
2-(cyclopropylmethylsulfonylamino)-3-methoxypropanoic acid
CID 81078657
(2S)-2-(dimethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841691
(2S)-2-(ethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104977995
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
CID 82814294
2-(cyclohexylmethylsulfonylamino)-4-hydroxybutanoic acid
CID 54947785
(2S)-2-(cyclohexylmethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 61454161
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 82841692
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 82813823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 82841944) is (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NS(=O)(=O)CC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is IDAGGVCWUUHNJU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO6S/c1-12(2,3)19-10(14)6-9(11(15)16)13-20(17,18)7-8-4-5-8/h8-9,13H,4-7H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 307.37 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethylsulfonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 82841944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).