(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid

C30H36N2O3 — CID 121454938

About (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid

(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454938) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 121454938
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
• SMILES: CC(C)c1cccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@@H](N)C(=O)O)cc3)C(C)C)cc2)c1
• InChI: InChI=1S/C30H36N2O3/c1-19(2)25-6-5-7-26(17-25)22-12-14-23(15-13-22)27(20(3)4)18-32-29(33)24-10-8-21(9-11-24)16-28(31)30(34)35/h5-15,17,19-20,27-28H,16,18,31H2,1-4H3,(H,32,33)(H,34,35)/t27-,28-/m1/s1
• InChIKey: KTDJZFGJHPXHAT-VSGBNLITSA-N
• XLogP: 5.60
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid (CID 121454938) is (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid is CC(C)c1cccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@@H](N)C(=O)O)cc3)C(C)C)cc2)c1.

What is the InChIKey of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is KTDJZFGJHPXHAT-VSGBNLITSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-19(2)25-6-5-7-26(17-25)22-12-14-23(15-13-22)27(20(3)4)18-32-29(33)24-10-8-21(9-11-24)16-28(31)30(34)35/h5-15,17,19-20,27-28H,16,18,31H2,1-4H3,(H,32,33)(H,34,35)/t27-,28-/m1/s1.

What are the key properties of (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid?

(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 472.63 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).