2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid

C9H16N2O5S — CID 61188645

IUPAC2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)5-4-7(8(12)13)11-9(14)10-6-2-3-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyVNJSUZXYAYGEPQ-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.66
Rot. Bonds6

About 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 61188645) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID61188645
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)5-4-7(8(12)13)11-9(14)10-6-2-3-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyVNJSUZXYAYGEPQ-UHFFFAOYSA-N
XLogP-0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]pentanoic acid
CID 107566467
2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 63994565
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
(2S)-3-hydroxy-2-[(3-methylcyclopentyl)carbamoylamino]propanoic acid
CID 104937677
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
CID 54955301
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
(2R)-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 107566455
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 61188645) is 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is VNJSUZXYAYGEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-17(15,16)5-4-7(8(12)13)11-9(14)10-6-2-3-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61188645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).