2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

C7H12N2O6S — CID 43117067

IUPAC2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C(C)C(=O)NC(N)=O
InChIInChI=1S/C7H12N2O6S/c1-3(5(10)9-7(8)13)16(14,15)4(2)6(11)12/h3-4H,1-2H3,(H,11,12)(H3,8,9,10,13)
InChIKeyKJRKVZICFLGVAO-UHFFFAOYSA-N
MW252.25 g/mol
LogP-1.54
Rot. Bonds4

About 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid

2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (PubChem CID 43117067) has the molecular formula C7H12N2O6S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
PubChem CID43117067
Molecular FormulaC7H12N2O6S
Molecular Weight252.25 g/mol
Exact Mass252.04
IUPAC Name2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C(C)C(=O)NC(N)=O
InChIInChI=1S/C7H12N2O6S/c1-3(5(10)9-7(8)13)16(14,15)4(2)6(11)12/h3-4H,1-2H3,(H,11,12)(H3,8,9,10,13)
InChIKeyKJRKVZICFLGVAO-UHFFFAOYSA-N
XLogP-1.54
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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-[2-(Carbamoylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24690586
2-[2-(Carbamoylamino)-2-oxoethyl]sulfonylacetic acid
CID 24696538
2-{[2-(Carbamoylamino)-2-oxoethyl]sulfanyl}propanoic acid
CID 24696712
3-[2-(Carbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 24708008
3-[2-(Carbamoylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24711773
3-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082841
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082894
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 43082973
2-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43117007
2-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43117008
2-[1-(Methylcarbamoylamino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 43117010
2-[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117066

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid (CID 43117067) is 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)C(C)C(=O)NC(N)=O.
What is the InChIKey of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
The InChIKey is KJRKVZICFLGVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O6S/c1-3(5(10)9-7(8)13)16(14,15)4(2)6(11)12/h3-4H,1-2H3,(H,11,12)(H3,8,9,10,13).
What are the key properties of 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid?
2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid has a molecular weight of 252.25 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 43117067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).