cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H26ClN5O4 — CID 87542878

About cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 87542878) has the molecular formula C17H26ClN5O4 and a molecular weight of 399.88 g/mol. Its IUPAC name is cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 87542878
• Molecular Formula: C17H26ClN5O4
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.17
• IUPAC Name: cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CNc1ncnc(Cl)c1N)C(=O)OC1CCCC1
• InChI: InChI=1S/C17H26ClN5O4/c1-17(2,3)27-16(25)23-11(15(24)26-10-6-4-5-7-10)8-20-14-12(19)13(18)21-9-22-14/h9-11H,4-8,19H2,1-3H3,(H,23,25)(H,20,21,22)/t11-/m0/s1
• InChIKey: JWQPDDGXOPSVRF-NSHDSACASA-N
• XLogP: 2.50
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 87542878) is cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CNc1ncnc(Cl)c1N)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is JWQPDDGXOPSVRF-NSHDSACASA-N. The full InChI is InChI=1S/C17H26ClN5O4/c1-17(2,3)27-16(25)23-11(15(24)26-10-6-4-5-7-10)8-20-14-12(19)13(18)21-9-22-14/h9-11H,4-8,19H2,1-3H3,(H,23,25)(H,20,21,22)/t11-/m0/s1.

What are the key properties of cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 399.88 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 87542878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).