(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

C28H39N3O5 — CID 122587044

About (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid

(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 122587044) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
• PubChem CID: 122587044
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
• SMILES: CC[C@H](CC(=O)O)c1ccc(N(CC(C)(C)O)C2CCOCC2)c(NC(=O)Nc2ccc(C)cc2)c1
• InChI: InChI=1S/C28H39N3O5/c1-5-20(17-26(32)33)21-8-11-25(31(18-28(3,4)35)23-12-14-36-15-13-23)24(16-21)30-27(34)29-22-9-6-19(2)7-10-22/h6-11,16,20,23,35H,5,12-15,17-18H2,1-4H3,(H,32,33)(H2,29,30,34)/t20-/m1/s1
• InChIKey: KKSGGMUBTHSPIG-HXUWFJFHSA-N
• XLogP: 5.36
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The IUPAC name of (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid (CID 122587044) is (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid.

What is the SMILES notation for (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The canonical SMILES for (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N(CC(C)(C)O)C2CCOCC2)c(NC(=O)Nc2ccc(C)cc2)c1.

What is the InChIKey of (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

The InChIKey is KKSGGMUBTHSPIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-5-20(17-26(32)33)21-8-11-25(31(18-28(3,4)35)23-12-14-36-15-13-23)24(16-21)30-27(34)29-22-9-6-19(2)7-10-22/h6-11,16,20,23,35H,5,12-15,17-18H2,1-4H3,(H,32,33)(H2,29,30,34)/t20-/m1/s1.

What are the key properties of (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid?

(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 497.64 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).