2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid

C12H22N2O5S — CID 63994565

IUPAC2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCC(CC1CC1)NC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(7-9-3-4-9)13-12(17)14-10(11(15)16)5-6-20(2,18)19/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIUYKVCFPELOXDE-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.36
Rot. Bonds8

About 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 63994565) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID63994565
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCC(CC1CC1)NC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(7-9-3-4-9)13-12(17)14-10(11(15)16)5-6-20(2,18)19/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIUYKVCFPELOXDE-UHFFFAOYSA-N
XLogP0.36
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1-cyclopropylpropan-2-ylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107827918
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 61196473
2-(1-cyclopropylethylcarbamoylamino)pentanoic acid
CID 61198675
(2S)-3-(1-cyclopropylpropan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 107840066
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 107400162
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 63994565) is 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid is CC(CC1CC1)NC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is IUYKVCFPELOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-8(7-9-3-4-9)13-12(17)14-10(11(15)16)5-6-20(2,18)19/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 63994565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).