2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid

C7H12N2O6S — CID 105354486

IUPAC2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC(=O)NC(N)=O
InChIInChI=1S/C7H12N2O6S/c1-2-4(6(11)12)16(14,15)3-5(10)9-7(8)13/h4H,2-3H2,1H3,(H,11,12)(H3,8,9,10,13)
InChIKeyWAKFOVIKNCVAIK-UHFFFAOYSA-N
MW252.25 g/mol
LogP-1.54
Rot. Bonds5

About 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid

2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid (PubChem CID 105354486) has the molecular formula C7H12N2O6S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
PubChem CID105354486
Molecular FormulaC7H12N2O6S
Molecular Weight252.25 g/mol
Exact Mass252.04
IUPAC Name2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CC(=O)NC(N)=O
InChIInChI=1S/C7H12N2O6S/c1-2-4(6(11)12)16(14,15)3-5(10)9-7(8)13/h4H,2-3H2,1H3,(H,11,12)(H3,8,9,10,13)
InChIKeyWAKFOVIKNCVAIK-UHFFFAOYSA-N
XLogP-1.54
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-amino-1-oxobutan-2-yl)sulfonylacetic acid
CID 62899487
2-sulfamoylbutanoic acid
CID 21241990
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717
2-chlorosulfonylbutanoic acid
CID 21454133
2-methylsulfonylbutanoic acid
CID 18360997
4-(carbamoylamino)-2-methyl-4-oxobutanoic acid
CID 59595785
2-(cyclopropylmethylsulfonyl)butanoic acid
CID 104539595
2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
carbamoylurea;propane-1,1-diol
CID 174530984
2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 105353276
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 24708720
methyl 2-ethylsulfonylbutanoate
CID 117037767

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid?
The IUPAC name of 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid (CID 105354486) is 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid.
What is the SMILES notation for 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid?
The canonical SMILES for 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid is CCC(C(=O)O)S(=O)(=O)CC(=O)NC(N)=O.
What is the InChIKey of 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid?
The InChIKey is WAKFOVIKNCVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O6S/c1-2-4(6(11)12)16(14,15)3-5(10)9-7(8)13/h4H,2-3H2,1H3,(H,11,12)(H3,8,9,10,13).
What are the key properties of 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid?
2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid has a molecular weight of 252.25 g/mol, XLogP of -1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid is sourced from PubChem (CID 105354486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).