2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid

C17H35N3O10S2 — CID 101427005

IUPAC2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
SMILESCN(COCCC(=O)NC(C)(C)CS(=O)(=O)O)COCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C17H35N3O10S2/c1-16(2,10-31(23,24)25)18-14(21)6-8-29-12-20(5)13-30-9-7-15(22)19-17(3,4)11-32(26,27)28/h6-13H2,1-5H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28)
InChIKeyPKLYOEQFZLGPAM-UHFFFAOYSA-N
MW505.61 g/mol
LogP-0.79
Rot. Bonds16

About 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid

2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid (PubChem CID 101427005) has the molecular formula C17H35N3O10S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
PubChem CID101427005
Molecular FormulaC17H35N3O10S2
Molecular Weight505.61 g/mol
Exact Mass505.18
IUPAC Name2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
SMILESCN(COCCC(=O)NC(C)(C)CS(=O)(=O)O)COCCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C17H35N3O10S2/c1-16(2,10-31(23,24)25)18-14(21)6-8-29-12-20(5)13-30-9-7-15(22)19-17(3,4)11-32(26,27)28/h6-13H2,1-5H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28)
InChIKeyPKLYOEQFZLGPAM-UHFFFAOYSA-N
XLogP-0.79
TPSA188.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid with MolForge

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Related Compounds

2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
CID 147723036
trimethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]azanium
CID 3097426
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
CID 20802114
N-(1-hydroxy-2-methylpropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43500828
2-methyl-2-[3-[1-[(Z)-octadec-9-enyl]peroxyethenylsulfanyl]propanoylamino]propane-1-sulfonic acid
CID 89264161
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
N-(1-amino-2,3-dimethylbutan-2-yl)-3-ethoxypropanamide;hydrochloride
CID 119606115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid (CID 101427005) is 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid is CN(COCCC(=O)NC(C)(C)CS(=O)(=O)O)COCCC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid?
The InChIKey is PKLYOEQFZLGPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O10S2/c1-16(2,10-31(23,24)25)18-14(21)6-8-29-12-20(5)13-30-9-7-15(22)19-17(3,4)11-32(26,27)28/h6-13H2,1-5H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid?
2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid has a molecular weight of 505.61 g/mol, XLogP of -0.79, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 101427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).