2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid

C24H29N7O7 — CID 11989207

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid (PubChem CID 11989207) has the molecular formula C24H29N7O7 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid
• PubChem CID: 11989207
• Molecular Formula: C24H29N7O7
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cn1cc2c(NC(=O)OCc3ccccc3)ncnc2n1
• InChI: InChI=1S/C24H29N7O7/c1-24(2,3)38-22(35)25-9-10-30(13-19(33)34)18(32)12-31-11-17-20(26-15-27-21(17)29-31)28-23(36)37-14-16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3,(H,25,35)(H,33,34)(H,26,27,28,29,36)
• InChIKey: DVTUPMYQJLWQSW-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid (CID 11989207) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid is CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)Cn1cc2c(NC(=O)OCc3ccccc3)ncnc2n1.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid?

The InChIKey is DVTUPMYQJLWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O7/c1-24(2,3)38-22(35)25-9-10-30(13-19(33)34)18(32)12-31-11-17-20(26-15-27-21(17)29-31)28-23(36)37-14-16-7-5-4-6-8-16/h4-8,11,15H,9-10,12-14H2,1-3H3,(H,25,35)(H,33,34)(H,26,27,28,29,36).

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid?

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid has a molecular weight of 527.54 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 11989207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).