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

C12H23NO4S — CID 81230672

IUPAC2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-6-9(7-2)13-10(14)8(3)18(17)12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyHLDVFBZCSTVZDA-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.29
Rot. Bonds7

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

2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid (PubChem CID 81230672) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
PubChem CID81230672
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H23NO4S/c1-6-9(7-2)13-10(14)8(3)18(17)12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyHLDVFBZCSTVZDA-UHFFFAOYSA-N
XLogP1.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[1-oxo-1-(pentan-3-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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid (CID 81230672) is 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid is CCC(CC)NC(=O)C(C)S(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
The InChIKey is HLDVFBZCSTVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-6-9(7-2)13-10(14)8(3)18(17)12(4,5)11(15)16/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid?
2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 81230672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).