(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

C24H33N5O4 — CID 135172198

About (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (PubChem CID 135172198) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
• PubChem CID: 135172198
• Molecular Formula: C24H33N5O4
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.25
• IUPAC Name: (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
• SMILES: CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1cnc(C(N)=O)nc1)C1CCOCC1
• InChI: InChI=1S/C24H33N5O4/c1-15(2)14-29(19-6-8-33-9-7-19)21-5-4-17(16(3)10-22(30)31)11-20(21)28-18-12-26-24(23(25)32)27-13-18/h4-5,11-13,15-16,19,28H,6-10,14H2,1-3H3,(H2,25,32)(H,30,31)/t16-/m1/s1
• InChIKey: UQVVZNYRUVOSFW-MRXNPFEDSA-N
• XLogP: 3.54
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?

The IUPAC name of (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (CID 135172198) is (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.

What is the SMILES notation for (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?

The canonical SMILES for (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1cnc(C(N)=O)nc1)C1CCOCC1.

What is the InChIKey of (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?

The InChIKey is UQVVZNYRUVOSFW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15(2)14-29(19-6-8-33-9-7-19)21-5-4-17(16(3)10-22(30)31)11-20(21)28-18-12-26-24(23(25)32)27-13-18/h4-5,11-13,15-16,19,28H,6-10,14H2,1-3H3,(H2,25,32)(H,30,31)/t16-/m1/s1.

What are the key properties of (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?

(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid has a molecular weight of 455.56 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135172198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).