benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C22H28N6O4 — CID 11236024

IUPACbenzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCn1cnc2c(N)ncnc21)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N6O4/c1-22(2,3)32-21(30)27-16(20(29)31-12-15-8-5-4-6-9-15)10-7-11-28-14-26-17-18(23)24-13-25-19(17)28/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t16-/m0/s1
InChIKeyGIEWWVDBGCBJEK-INIZCTEOSA-N
MW440.50 g/mol
LogP2.83
Rot. Bonds8

About benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11236024) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11236024
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Namebenzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCn1cnc2c(N)ncnc21)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N6O4/c1-22(2,3)32-21(30)27-16(20(29)31-12-15-8-5-4-6-9-15)10-7-11-28-14-26-17-18(23)24-13-25-19(17)28/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t16-/m0/s1
InChIKeyGIEWWVDBGCBJEK-INIZCTEOSA-N
XLogP2.83
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl N-[1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 74944776
benzyl N-[(4S)-13-(6-aminopurin-9-yl)-7-ethyl-2-methyl-5,8,9-trioxotridecan-4-yl]carbamate
CID 58166059
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11236024) is benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCn1cnc2c(N)ncnc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is GIEWWVDBGCBJEK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,3)32-21(30)27-16(20(29)31-12-15-8-5-4-6-9-15)10-7-11-28-14-26-17-18(23)24-13-25-19(17)28/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t16-/m0/s1.
What are the key properties of benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 440.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11236024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).