(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C22H25N5O6 — CID 130198365

About (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 130198365) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 130198365
• Molecular Formula: C22H25N5O6
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1ccccc1
• InChI: InChI=1S/C22H25N5O6/c28-16-7-14(6-15(8-16)26-22-24-10-17(29)11-25-22)21(33)23-12-19(30)27-18(9-20(31)32)13-4-2-1-3-5-13/h1-8,17-18,28-29H,9-12H2,(H,23,33)(H,27,30)(H,31,32)(H2,24,25,26)/t18-/m0/s1
• InChIKey: CJFKBQRLRONQOT-SFHVURJKSA-N
• XLogP: 0.19
• TPSA: 172.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 130198365) is (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1ccccc1.

What is the InChIKey of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is CJFKBQRLRONQOT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O6/c28-16-7-14(6-15(8-16)26-22-24-10-17(29)11-25-22)21(33)23-12-19(30)27-18(9-20(31)32)13-4-2-1-3-5-13/h1-8,17-18,28-29H,9-12H2,(H,23,33)(H,27,30)(H,31,32)(H2,24,25,26)/t18-/m0/s1.

What are the key properties of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 455.47 g/mol, XLogP of 0.19, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 130198365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).