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

C20H28ClN7O6 — CID 11249009

IUPAC2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)C(=O)Nc1nc(Cl)c2ncn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c2n1
InChIInChI=1S/C20H28ClN7O6/c1-11(2)17(32)26-18-24-15(21)14-16(25-18)28(10-23-14)8-12(29)27(9-13(30)31)7-6-22-19(33)34-20(3,4)5/h10-11H,6-9H2,1-5H3,(H,22,33)(H,30,31)(H,24,25,26,32)
InChIKeyAYBRCIQQAAGYLC-UHFFFAOYSA-N
MW497.94 g/mol
LogP1.51
Rot. Bonds9

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

2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (PubChem CID 11249009) has the molecular formula C20H28ClN7O6 and a molecular weight of 497.94 g/mol. Its IUPAC name is 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
PubChem CID11249009
Molecular FormulaC20H28ClN7O6
Molecular Weight497.94 g/mol
Exact Mass497.18
IUPAC Name2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
SMILESCC(C)C(=O)Nc1nc(Cl)c2ncn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c2n1
InChIInChI=1S/C20H28ClN7O6/c1-11(2)17(32)26-18-24-15(21)14-16(25-18)28(10-23-14)8-12(29)27(9-13(30)31)7-6-22-19(33)34-20(3,4)5/h10-11H,6-9H2,1-5H3,(H,22,33)(H,30,31)(H,24,25,26,32)
InChIKeyAYBRCIQQAAGYLC-UHFFFAOYSA-N
XLogP1.51
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 15374390
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-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
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-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
CID 21106019
2-[2-(2,2-dimethylpropanoylamino)ethyl-[2-[2-(methylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 135977659
2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
CID 143862992
tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
CID 101468067
ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
CID 66743097
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
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-[2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]ethyl-[2-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 136792098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid (CID 11249009) is 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is CC(C)C(=O)Nc1nc(Cl)c2ncn(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(=O)O)c2n1.
What is the InChIKey of 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
The InChIKey is AYBRCIQQAAGYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O6/c1-11(2)17(32)26-18-24-15(21)14-16(25-18)28(10-23-14)8-12(29)27(9-13(30)31)7-6-22-19(33)34-20(3,4)5/h10-11H,6-9H2,1-5H3,(H,22,33)(H,30,31)(H,24,25,26,32).
What are the key properties of 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid?
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid has a molecular weight of 497.94 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 11249009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).