3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid

C9H15NO5S — CID 66114123

IUPAC3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CC(=O)NC1CC1
InChIInChI=1S/C9H15NO5S/c1-6(4-9(12)13)16(14,15)5-8(11)10-7-2-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyZQWWMPZASFXUJF-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.46
Rot. Bonds6

About 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid

3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid (PubChem CID 66114123) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid
PubChem CID66114123
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CC(=O)NC1CC1
InChIInChI=1S/C9H15NO5S/c1-6(4-9(12)13)16(14,15)5-8(11)10-7-2-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyZQWWMPZASFXUJF-UHFFFAOYSA-N
XLogP-0.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-propan-2-ylsulfonylacetamide
CID 87023654
2-[2-(cyclopropylamino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354775
methyl 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonyl-2-methylbutanoate
CID 114232365
5-(cyclobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965613
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
3-amino-N-(4-methylcyclohexyl)butanamide
CID 60835833
2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetic acid
CID 43186070
ethane;N-[4-(propanoylamino)cyclohexyl]propanamide
CID 144871719
cis-(1S,3R)-3-[[2-(2-methylpropylsulfonyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676145
2-[2-(butan-2-ylamino)ethylsulfonyl]-N-cyclopropylacetamide
CID 114232575
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679
(3S)-3-amino-N-cyclobutylbutanamide
CID 94423965

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid?
The IUPAC name of 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid (CID 66114123) is 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid?
The canonical SMILES for 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid is CC(CC(=O)O)S(=O)(=O)CC(=O)NC1CC1.
What is the InChIKey of 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid?
The InChIKey is ZQWWMPZASFXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(4-9(12)13)16(14,15)5-8(11)10-7-2-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid?
3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid is sourced from PubChem (CID 66114123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).