2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

C23H29N7O5S — CID 15374390

IUPAC2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(SCc3ccccc3)nc(N)nc21
InChIInChI=1S/C23H29N7O5S/c1-23(2,3)35-22(34)25-9-10-29(12-17(32)33)16(31)11-30-14-26-18-19(30)27-21(24)28-20(18)36-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,25,34)(H,32,33)(H2,24,27,28)
InChIKeyRNCDDCKEXGZOHC-UHFFFAOYSA-N
MW515.60 g/mol
LogP2.14
Rot. Bonds10

About 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid

2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 15374390) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID15374390
Molecular FormulaC23H29N7O5S
Molecular Weight515.60 g/mol
Exact Mass515.20
IUPAC Name2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(SCc3ccccc3)nc(N)nc21
InChIInChI=1S/C23H29N7O5S/c1-23(2,3)35-22(34)25-9-10-29(12-17(32)33)16(31)11-30-14-26-18-19(30)27-21(24)28-20(18)36-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,25,34)(H,32,33)(H2,24,27,28)
InChIKeyRNCDDCKEXGZOHC-UHFFFAOYSA-N
XLogP2.14
TPSA165.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 90195944
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid
CID 11989207
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate
CID 136897455
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 163851785
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate
CID 118066461
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752178
2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
CID 21106019
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 15374390) is 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(SCc3ccccc3)nc(N)nc21.
What is the InChIKey of 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is RNCDDCKEXGZOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-23(2,3)35-22(34)25-9-10-29(12-17(32)33)16(31)11-30-14-26-18-19(30)27-21(24)28-20(18)36-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,25,34)(H,32,33)(H2,24,27,28).
What are the key properties of 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 515.60 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 15374390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).