methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate

C21H26N6O3 — CID 44601542

IUPACmethyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C21H26N6O3/c1-14(2)9-16(21(29)30-3)26-17(28)11-27-13-25-18-19(23-12-24-20(18)27)22-10-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3,(H,26,28)(H,22,23,24)/t16-/m0/s1
InChIKeyBAPNXWBXRRKXSK-INIZCTEOSA-N
MW410.48 g/mol
LogP2.14
Rot. Bonds9

About methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 44601542) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
PubChem CID44601542
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Namemethyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C21H26N6O3/c1-14(2)9-16(21(29)30-3)26-17(28)11-27-13-25-18-19(23-12-24-20(18)27)22-10-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3,(H,26,28)(H,22,23,24)/t16-/m0/s1
InChIKeyBAPNXWBXRRKXSK-INIZCTEOSA-N
XLogP2.14
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

2-[6-(benzylamino)purin-9-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 44601536
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
dimethyl (2R)-2-[[5-[[(2R,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methylamino]-5-oxopentanoyl]amino]butanedioate
CID 142470457
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 52522679
methyl (2R)-2-[[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylpentanoate
CID 124854745
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[3-[[(9-methylpurin-6-yl)amino]methyl]phenyl]methanol
CID 154735606
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate (CID 44601542) is methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is BAPNXWBXRRKXSK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14(2)9-16(21(29)30-3)26-17(28)11-27-13-25-18-19(23-12-24-20(18)27)22-10-15-7-5-4-6-8-15/h4-8,12-14,16H,9-11H2,1-3H3,(H,26,28)(H,22,23,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 410.48 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 44601542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).