ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate

C20H32N6O6S — CID 166637570

IUPACditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NS(=O)(=O)CC(N)c1ncnc2nc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N6O6S/c1-19(2,3)31-14(27)8-7-13(18(28)32-20(4,5)6)26-33(29,30)9-12(21)15-16-17(24-10-22-15)25-11-23-16/h10-13,26H,7-9,21H2,1-6H3,(H,22,23,24,25)/t12?,13-/m0/s1
InChIKeyOTZXEZOQENPRJP-ABLWVSNPSA-N
MW484.58 g/mol
LogP1.10
Rot. Bonds9

About ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate

ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate (PubChem CID 166637570) has the molecular formula C20H32N6O6S and a molecular weight of 484.58 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate
PubChem CID166637570
Molecular FormulaC20H32N6O6S
Molecular Weight484.58 g/mol
Exact Mass484.21
IUPAC Nameditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NS(=O)(=O)CC(N)c1ncnc2nc[nH]c12)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N6O6S/c1-19(2,3)31-14(27)8-7-13(18(28)32-20(4,5)6)26-33(29,30)9-12(21)15-16-17(24-10-22-15)25-11-23-16/h10-13,26H,7-9,21H2,1-6H3,(H,22,23,24,25)/t12?,13-/m0/s1
InChIKeyOTZXEZOQENPRJP-ABLWVSNPSA-N
XLogP1.10
TPSA179.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
CID 155093571
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]pentanedioate
CID 67589850
ethyl 4-(7H-purin-6-ylamino)pentanoate
CID 133407098
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
CID 133380916
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616234
dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
CID 138756578
2-(methylamino)-3-sulfanylpropanoic acid;7H-purin-6-amine
CID 174836451
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate (CID 166637570) is ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NS(=O)(=O)CC(N)c1ncnc2nc[nH]c12)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate?
The InChIKey is OTZXEZOQENPRJP-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H32N6O6S/c1-19(2,3)31-14(27)8-7-13(18(28)32-20(4,5)6)26-33(29,30)9-12(21)15-16-17(24-10-22-15)25-11-23-16/h10-13,26H,7-9,21H2,1-6H3,(H,22,23,24,25)/t12?,13-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate?
ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate has a molecular weight of 484.58 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[2-amino-2-(7H-purin-6-yl)ethyl]sulfonylamino]pentanedioate is sourced from PubChem (CID 166637570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).