disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride

C24H52ClNNa2O15S3 — CID 157207846

IUPACdisodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride
SMILESCC(CCS(C)(=O)=O)C(=O)O.CC(CCS(C)(=O)=O)C(=O)[O-].CCC(C)C(=O)O.COC(=O)C(C)CCS(C)(=O)=O.Cl.N.[Na+].[Na+].[OH-]
InChIInChI=1S/C7H14O4S.2C6H12O4S.C5H10O2.ClH.H3N.2Na.H2O/c1-6(7(8)11-2)4-5-12(3,9)10;2*1-5(6(7)8)3-4-11(2,9)10;1-3-4(2)5(6)7;;;;;/h6H,4-5H2,1-3H3;2*5H,3-4H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);1H;1H3;;;1H2/q;;;;;;2*+1;/p-2
InChIKeyFGXFKGZIZHPREF-UHFFFAOYSA-L
MW772.31 g/mol
LogP-5.29
Rot. Bonds14

About disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride

disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride (PubChem CID 157207846) has the molecular formula C24H52ClNNa2O15S3 and a molecular weight of 772.31 g/mol. Its IUPAC name is disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride.

Molecular Properties

Compound Namedisodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride
PubChem CID157207846
Molecular FormulaC24H52ClNNa2O15S3
Molecular Weight772.31 g/mol
Exact Mass771.20
IUPAC Namedisodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride
SMILESCC(CCS(C)(=O)=O)C(=O)O.CC(CCS(C)(=O)=O)C(=O)[O-].CCC(C)C(=O)O.COC(=O)C(C)CCS(C)(=O)=O.Cl.N.[Na+].[Na+].[OH-]
InChIInChI=1S/C7H14O4S.2C6H12O4S.C5H10O2.ClH.H3N.2Na.H2O/c1-6(7(8)11-2)4-5-12(3,9)10;2*1-5(6(7)8)3-4-11(2,9)10;1-3-4(2)5(6)7;;;;;/h6H,4-5H2,1-3H3;2*5H,3-4H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);1H;1H3;;;1H2/q;;;;;;2*+1;/p-2
InChIKeyFGXFKGZIZHPREF-UHFFFAOYSA-L
XLogP-5.29
TPSA308.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.31
LogP ≤ 5-5.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride 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

sodium 2-ethyl-6-methoxy-5-methyl-6-oxohexanoate
CID 22892683
methyl butanoate;2-methylbutanoic acid
CID 87240757
lithium 2-methylpentanoate
CID 122554466
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
5-(dimethylamino)-2-methyl-5-oxopentanoic acid;methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate
CID 175356213
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
methyl 5-(fluoromethyl)-2-methyloctanoate
CID 163222949
dipotassium;butan-2-ol;butan-2-yl acetate;2-methylbutanoate;methyl 2-methylbutanoate;hydroxide
CID 159082296
methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate
CID 54873448
iron;2-methylbutanoic acid
CID 175205801
ethane;2-methylbutanoic acid
CID 87621166
2-methylbutanoate
CID 91073357

Frequently Asked Questions

What is the IUPAC name of disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride?
The IUPAC name of disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride (CID 157207846) is disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride.
What is the SMILES notation for disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride?
The canonical SMILES for disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride is CC(CCS(C)(=O)=O)C(=O)O.CC(CCS(C)(=O)=O)C(=O)[O-].CCC(C)C(=O)O.COC(=O)C(C)CCS(C)(=O)=O.Cl.N.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride?
The InChIKey is FGXFKGZIZHPREF-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H14O4S.2C6H12O4S.C5H10O2.ClH.H3N.2Na.H2O/c1-6(7(8)11-2)4-5-12(3,9)10;2*1-5(6(7)8)3-4-11(2,9)10;1-3-4(2)5(6)7;;;;;/h6H,4-5H2,1-3H3;2*5H,3-4H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);1H;1H3;;;1H2/q;;;;;;2*+1;/p-2.
What are the key properties of disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride?
disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride has a molecular weight of 772.31 g/mol, XLogP of -5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;azane;2-methylbutanoic acid;methyl 2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoate;2-methyl-4-methylsulfonylbutanoic acid;hydroxide;hydrochloride is sourced from PubChem (CID 157207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).