3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid

C13H25NO5S — CID 105354724

IUPAC3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC1CN(C(C)C)CCO1
InChIInChI=1S/C13H25NO5S/c1-9(2)12(13(15)16)20(17,18)8-11-7-14(10(3)4)5-6-19-11/h9-12H,5-8H2,1-4H3,(H,15,16)
InChIKeyNQMORTHHNDNVER-UHFFFAOYSA-N
MW307.41 g/mol
LogP0.62
Rot. Bonds6

About 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid

3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid (PubChem CID 105354724) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid
PubChem CID105354724
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CC1CN(C(C)C)CCO1
InChIInChI=1S/C13H25NO5S/c1-9(2)12(13(15)16)20(17,18)8-11-7-14(10(3)4)5-6-19-11/h9-12H,5-8H2,1-4H3,(H,15,16)
InChIKeyNQMORTHHNDNVER-UHFFFAOYSA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic 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

2-[(4-propan-2-ylmorpholin-2-yl)methylamino]propanoic acid
CID 64534343
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propanoic acid
CID 64913956
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 81191559
2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 64532962
2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 81202020
4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 64533273
1-[(4-propan-2-ylmorpholin-2-yl)methylamino]cyclobutane-1-carboxylic acid
CID 81168185
1-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 64532739
4-propan-2-yl-2-propylmorpholine
CID 118118152
4-[(4-propan-2-ylmorpholin-2-yl)methylamino]butanoic acid
CID 64534544
4-[[(2R)-4-propan-2-ylmorpholin-2-yl]methyl]piperazine-1-sulfonamide
CID 124565728
(2S)-4-propan-2-yl-2-(propan-2-yloxymethyl)morpholine
CID 174286235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid (CID 105354724) is 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CC1CN(C(C)C)CCO1.
What is the InChIKey of 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid?
The InChIKey is NQMORTHHNDNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-9(2)12(13(15)16)20(17,18)8-11-7-14(10(3)4)5-6-19-11/h9-12H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid?
3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid has a molecular weight of 307.41 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 105354724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).