2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid

C15H29NO7S — CID 90223739

IUPAC2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCCC(C)(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)OCCO
InChIInChI=1S/C15H29NO7S/c1-6-15(5,13(19)23-8-7-17)9-11(2)12(18)16-14(3,4)10-24(20,21)22/h11,17H,6-10H2,1-5H3,(H,16,18)(H,20,21,22)
InChIKeySIIBDERBYDVCPC-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.75
Rot. Bonds10

About 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid

2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 90223739) has the molecular formula C15H29NO7S and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
PubChem CID90223739
Molecular FormulaC15H29NO7S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Name2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCCC(C)(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)OCCO
InChIInChI=1S/C15H29NO7S/c1-6-15(5,13(19)23-8-7-17)9-11(2)12(18)16-14(3,4)10-24(20,21)22/h11,17H,6-10H2,1-5H3,(H,16,18)(H,20,21,22)
InChIKeySIIBDERBYDVCPC-UHFFFAOYSA-N
XLogP0.75
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;2-phosphonooxyethyl 2-methylbutanoate
CID 159324513
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 23528087
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 156681882
2-[[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropan-2-yl]-5-methoxy-4,4-dimethyl-5-oxo-3-propoxycarbonylpentanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 59124933
2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
CID 72587609
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90784070
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 134415224
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
N-(1,1-dihydroxyundecan-2-yl)-2-ethyl-2,4-dimethyl-N'-[2-methyl-1-(trihydroxy-λ4-sulfanyl)propan-2-yl]pentanediamide
CID 90771969

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid (CID 90223739) is 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid is CCC(C)(CC(C)C(=O)NC(C)(C)CS(=O)(=O)O)C(=O)OCCO.
What is the InChIKey of 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is SIIBDERBYDVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO7S/c1-6-15(5,13(19)23-8-7-17)9-11(2)12(18)16-14(3,4)10-24(20,21)22/h11,17H,6-10H2,1-5H3,(H,16,18)(H,20,21,22).
What are the key properties of 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid?
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 367.46 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 90223739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).