4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid

C17H34N2O10S2 — CID 123879019

IUPAC4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(CN)C(=O)O)C(CN)C(=O)O
InChIInChI=1S/C17H34N2O10S2/c1-16(2,12(8-18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)13(9-19)15(22)23/h12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyICFWSGMTMPBCFH-UHFFFAOYSA-N
MW490.60 g/mol
LogP-0.56
Rot. Bonds16

About 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid

4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid (PubChem CID 123879019) has the molecular formula C17H34N2O10S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
PubChem CID123879019
Molecular FormulaC17H34N2O10S2
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC Name4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(CN)C(=O)O)C(CN)C(=O)O
InChIInChI=1S/C17H34N2O10S2/c1-16(2,12(8-18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)13(9-19)15(22)23/h12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyICFWSGMTMPBCFH-UHFFFAOYSA-N
XLogP-0.56
TPSA213.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid (CID 123879019) is 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid is CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(CN)C(=O)O)C(CN)C(=O)O.
What is the InChIKey of 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid?
The InChIKey is ICFWSGMTMPBCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O10S2/c1-16(2,12(8-18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)13(9-19)15(22)23/h12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid?
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid has a molecular weight of 490.60 g/mol, XLogP of -0.56, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 123879019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).