(2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H28F3N5O5 — CID 169228353

About (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 169228353) has the molecular formula C23H28F3N5O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 169228353
• Molecular Formula: C23H28F3N5O5
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.20
• IUPAC Name: (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
• InChI: InChI=1S/C23H28F3N5O5/c1-22(2,3)36-21(34)30-16(19(32)33)9-12-5-8-15(17(10-12)35-4)29-20-27-11-14(23(24,25)26)18(31-20)28-13-6-7-13/h5,8,10-11,13,16H,6-7,9H2,1-4H3,(H,30,34)(H,32,33)(H2,27,28,29,31)/t16-/m0/s1
• InChIKey: DIHYXJVZPZPCIP-INIZCTEOSA-N
• XLogP: 4.34
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 169228353) is (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.

What is the InChIKey of (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is DIHYXJVZPZPCIP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28F3N5O5/c1-22(2,3)36-21(34)30-16(19(32)33)9-12-5-8-15(17(10-12)35-4)29-20-27-11-14(23(24,25)26)18(31-20)28-13-6-7-13/h5,8,10-11,13,16H,6-7,9H2,1-4H3,(H,30,34)(H,32,33)(H2,27,28,29,31)/t16-/m0/s1.

What are the key properties of (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 511.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 169228353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).