2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

C9H16N2O4S — CID 105354164

IUPAC2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)NC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-5(2)7(8(13)14)16-4-3-6(12)11-9(10)15/h5,7H,3-4H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyPJQNPLDQJXTHNQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.41
Rot. Bonds6

About 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354164) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354164
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)NC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-5(2)7(8(13)14)16-4-3-6(12)11-9(10)15/h5,7H,3-4H2,1-2H3,(H,13,14)(H3,10,11,12,15)
InChIKeyPJQNPLDQJXTHNQ-UHFFFAOYSA-N
XLogP0.41
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 105353276
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-[3-(carbamoylamino)-3-oxopropyl]sulfanylacetic acid
CID 43352250
2-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]-3-methylbutanoic acid
CID 105354034
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206
4-(carbamoylamino)-2-methyl-4-oxobutanoic acid
CID 59595785
N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide
CID 94193105
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354260

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (CID 105354164) is 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCCC(=O)NC(N)=O)C(=O)O.
What is the InChIKey of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is PJQNPLDQJXTHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-5(2)7(8(13)14)16-4-3-6(12)11-9(10)15/h5,7H,3-4H2,1-2H3,(H,13,14)(H3,10,11,12,15).
What are the key properties of 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 248.30 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).