3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid

C8H14N2O4S — CID 64914905

IUPAC3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSC(C)C(=O)NC(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-4(7(12)13)3-15-5(2)6(11)10-8(9)14/h4-5H,3H2,1-2H3,(H,12,13)(H3,9,10,11,14)
InChIKeyPJPODHRYBJCZFZ-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.02
Rot. Bonds5

About 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid

3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 64914905) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID64914905
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSC(C)C(=O)NC(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-4(7(12)13)3-15-5(2)6(11)10-8(9)14/h4-5H,3H2,1-2H3,(H,12,13)(H3,9,10,11,14)
InChIKeyPJPODHRYBJCZFZ-UHFFFAOYSA-N
XLogP0.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914907
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 64915106
4-(carbamoylamino)-2-methyl-4-oxobutanoic acid
CID 59595785
(2R)-2-amino-3-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141983
(2R)-2-amino-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141480
(4R)-5-(carbamoylamino)-4-methyl-5-oxopentanoic acid
CID 137467884
N-carbamoyl-2-methylpropanamide
CID 541584
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 107774252
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] N,N-dimethylcarbamodithioate
CID 9373253
(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
CID 107774820
(2S)-N-carbamoyl-2-[(1R)-1-(4-chlorophenyl)ethyl]sulfanylpropanamide
CID 94217682
2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid (CID 64914905) is 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid is CC(CSC(C)C(=O)NC(N)=O)C(=O)O.
What is the InChIKey of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is PJPODHRYBJCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-4(7(12)13)3-15-5(2)6(11)10-8(9)14/h4-5H,3H2,1-2H3,(H,12,13)(H3,9,10,11,14).
What are the key properties of 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid?
3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).