3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid

C9H17NO4S — CID 55029169

IUPAC3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCC(C)NC(=O)C(C)S(=O)CCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)10-9(13)7(3)15(14)5-4-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyNOMYFCSGDFKSSH-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.12
Rot. Bonds6

About 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid

3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid (PubChem CID 55029169) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
PubChem CID55029169
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCC(C)NC(=O)C(C)S(=O)CCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)10-9(13)7(3)15(14)5-4-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyNOMYFCSGDFKSSH-UHFFFAOYSA-N
XLogP0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-oxo-1-(pentylamino)propan-2-yl]sulfinylpropanoic acid
CID 60981905
2-(2-amino-2-methylpropyl)sulfinyl-N-propan-2-ylpropanamide
CID 81188895
3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 123114275
3-(difluoromethylsulfinyl)propanoic acid
CID 60982980
3-methyl-2-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylbutanoic acid
CID 105355944
5-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]pentanoic acid
CID 103262467
3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61489147
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 43466197
2-hydroxy-3-methyl-N-propan-2-ylpentanamide
CID 59882624
2,2,3-trimethyl-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 58462322
3-acetylsulfinylpropanoic acid
CID 57083850
(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
CID 170261624

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid (CID 55029169) is 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid is CC(C)NC(=O)C(C)S(=O)CCC(=O)O.
What is the InChIKey of 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid?
The InChIKey is NOMYFCSGDFKSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)10-9(13)7(3)15(14)5-4-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid?
3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 55029169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).