3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

C9H16N2O4S — CID 66138721

IUPAC3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCNC(=O)NC(=O)C(C)SC(C)CC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-5(4-7(12)13)16-6(2)8(14)11-9(15)10-3/h5-6H,4H2,1-3H3,(H,12,13)(H2,10,11,14,15)
InChIKeyMGZWXEOWNCUJKD-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.43
Rot. Bonds5

About 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (PubChem CID 66138721) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
PubChem CID66138721
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCNC(=O)NC(=O)C(C)SC(C)CC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-5(4-7(12)13)16-6(2)8(14)11-9(15)10-3/h5-6H,4H2,1-3H3,(H,12,13)(H2,10,11,14,15)
InChIKeyMGZWXEOWNCUJKD-UHFFFAOYSA-N
XLogP0.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082893
3-(1-anilino-1-oxopropan-2-yl)sulfanylbutanoic acid
CID 66136028
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
3-(1-cyanoethylsulfanyl)butanoic acid
CID 66137163
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
N-(ethylcarbamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide
CID 65418371
(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 94200044
2-[cyclopropyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 54945067
3-[methyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 60987240
(2S)-2-cyclopentylsulfanyl-N-(methylcarbamoyl)propanamide
CID 7398190
N-(methylcarbamoyl)-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 43402025

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The IUPAC name of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (CID 66138721) is 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is CNC(=O)NC(=O)C(C)SC(C)CC(=O)O.
What is the InChIKey of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The InChIKey is MGZWXEOWNCUJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-5(4-7(12)13)16-6(2)8(14)11-9(15)10-3/h5-6H,4H2,1-3H3,(H,12,13)(H2,10,11,14,15).
What are the key properties of 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 66138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).