(2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid

C27H31N7O3S — CID 147588442

About (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid

(2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 147588442) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
• PubChem CID: 147588442
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C[C@@H](N)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C27H31N7O3S/c1-16-11-18(6-5-17(16)7-8-22(35)23-13-30-25(38-23)27(2,3)4)21-9-10-29-26(33-21)32-19-12-31-34(14-19)15-20(28)24(36)37/h5-6,9-14,20H,7-8,15,28H2,1-4H3,(H,36,37)(H,29,32,33)/t20-/m1/s1
• InChIKey: FXUQKMPGSCWIDB-HXUWFJFHSA-N
• XLogP: 4.37
• TPSA: 148.91 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	533.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid (CID 147588442) is (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid is Cc1cc(-c2ccnc(Nc3cnn(C[C@@H](N)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?

The InChIKey is FXUQKMPGSCWIDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-16-11-18(6-5-17(16)7-8-22(35)23-13-30-25(38-23)27(2,3)4)21-9-10-29-26(33-21)32-19-12-31-34(14-19)15-20(28)24(36)37/h5-6,9-14,20H,7-8,15,28H2,1-4H3,(H,36,37)(H,29,32,33)/t20-/m1/s1.

What are the key properties of (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?

(2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 533.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 147588442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).