3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid

C16H31NO11S2 — CID 88862863

IUPAC3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(OC(=O)NC[C@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)OC(=O)C(C)C
InChIInChI=1S/C16H31NO11S2/c1-11(2)14(19)27-12(3)28-15(20)17-9-13(18)16(4,5)10-26-30(24,25)8-6-7-29(21,22)23/h11-13,18H,6-10H2,1-5H3,(H,17,20)(H,21,22,23)/t12?,13-/m0/s1
InChIKeyZODLMDAITMBECO-ABLWVSNPSA-N
MW477.55 g/mol
LogP0.27
Rot. Bonds13

About 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid

3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 88862863) has the molecular formula C16H31NO11S2 and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
PubChem CID88862863
Molecular FormulaC16H31NO11S2
Molecular Weight477.55 g/mol
Exact Mass477.13
IUPAC Name3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(OC(=O)NC[C@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)OC(=O)C(C)C
InChIInChI=1S/C16H31NO11S2/c1-11(2)14(19)27-12(3)28-15(20)17-9-13(18)16(4,5)10-26-30(24,25)8-6-7-29(21,22)23/h11-13,18H,6-10H2,1-5H3,(H,17,20)(H,21,22,23)/t12?,13-/m0/s1
InChIKeyZODLMDAITMBECO-ABLWVSNPSA-N
XLogP0.27
TPSA182.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid with MolForge

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Related Compounds

1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 75586354
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901
3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
CID 157111464
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
CID 88862860
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid (CID 88862863) is 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid is CC(OC(=O)NC[C@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O)OC(=O)C(C)C.
What is the InChIKey of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is ZODLMDAITMBECO-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H31NO11S2/c1-11(2)14(19)27-12(3)28-15(20)17-9-13(18)16(4,5)10-26-30(24,25)8-6-7-29(21,22)23/h11-13,18H,6-10H2,1-5H3,(H,17,20)(H,21,22,23)/t12?,13-/m0/s1.
What are the key properties of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid?
3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 477.55 g/mol, XLogP of 0.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88862863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).