methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid

C25H55NO5S — CID 163477693

IUPACmethane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
SMILESC.C.C=C(NC(C)(C)CS(=O)(=O)O)C(CC(C)C)C(C)C.CC(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C14H29NO3S.C9H18O2.2CH4/c1-10(2)8-13(11(3)4)12(5)15-14(6,7)9-19(16,17)18;1-6(2)5-8(7(3)4)9(10)11;;/h10-11,13,15H,5,8-9H2,1-4,6-7H3,(H,16,17,18);6-8H,5H2,1-4H3,(H,10,11);2*1H4
InChIKeyCBWATBAXALFAME-UHFFFAOYSA-N
MW481.78 g/mol
LogP6.74
Rot. Bonds12

About methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid

methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid (PubChem CID 163477693) has the molecular formula C25H55NO5S and a molecular weight of 481.78 g/mol. Its IUPAC name is methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Namemethane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
PubChem CID163477693
Molecular FormulaC25H55NO5S
Molecular Weight481.78 g/mol
Exact Mass481.38
IUPAC Namemethane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
SMILESC.C.C=C(NC(C)(C)CS(=O)(=O)O)C(CC(C)C)C(C)C.CC(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C14H29NO3S.C9H18O2.2CH4/c1-10(2)8-13(11(3)4)12(5)15-14(6,7)9-19(16,17)18;1-6(2)5-8(7(3)4)9(10)11;;/h10-11,13,15H,5,8-9H2,1-4,6-7H3,(H,16,17,18);6-8H,5H2,1-4H3,(H,10,11);2*1H4
InChIKeyCBWATBAXALFAME-UHFFFAOYSA-N
XLogP6.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.78
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid with MolForge

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Related Compounds

2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
CID 56628753
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
CID 54202940
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
The IUPAC name of methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid (CID 163477693) is methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid.
What is the SMILES notation for methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
The canonical SMILES for methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid is C.C.C=C(NC(C)(C)CS(=O)(=O)O)C(CC(C)C)C(C)C.CC(C)CC(C(=O)O)C(C)C.
What is the InChIKey of methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
The InChIKey is CBWATBAXALFAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S.C9H18O2.2CH4/c1-10(2)8-13(11(3)4)12(5)15-14(6,7)9-19(16,17)18;1-6(2)5-8(7(3)4)9(10)11;;/h10-11,13,15H,5,8-9H2,1-4,6-7H3,(H,16,17,18);6-8H,5H2,1-4H3,(H,10,11);2*1H4.
What are the key properties of methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid?
methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid has a molecular weight of 481.78 g/mol, XLogP of 6.74, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-2-[(5-methyl-3-propan-2-ylhex-1-en-2-yl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 163477693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).