2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid

C24H35N5O5 — CID 174203031

About 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid

2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid (PubChem CID 174203031) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
• PubChem CID: 174203031
• Molecular Formula: C24H35N5O5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.26
• IUPAC Name: 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid
• SMILES: CC(C)CC(C(=O)N(C)C(Cn1cc(-c2ccccc2)nn1)C(=O)O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H35N5O5/c1-16(2)13-19(28(7)23(33)34-24(3,4)5)21(30)27(6)20(22(31)32)15-29-14-18(25-26-29)17-11-9-8-10-12-17/h8-12,14,16,19-20H,13,15H2,1-7H3,(H,31,32)
• InChIKey: NUYRYAACQABFAW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid?

The IUPAC name of 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid (CID 174203031) is 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid.

What is the SMILES notation for 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid?

The canonical SMILES for 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid is CC(C)CC(C(=O)N(C)C(Cn1cc(-c2ccccc2)nn1)C(=O)O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid?

The InChIKey is NUYRYAACQABFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-16(2)13-19(28(7)23(33)34-24(3,4)5)21(30)27(6)20(22(31)32)15-29-14-18(25-26-29)17-11-9-8-10-12-17/h8-12,14,16,19-20H,13,15H2,1-7H3,(H,31,32).

What are the key properties of 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid?

2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-3-(4-phenyltriazol-1-yl)propanoic acid is sourced from PubChem (CID 174203031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).