(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid

C26H33NO5 — CID 118250076

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 118250076) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 118250076
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cccc(OCCc2ccc3c(c2)CCCC3)c1)C(=O)O
• InChI: InChI=1S/C26H33NO5/c1-26(2,3)32-25(30)27-23(24(28)29)17-19-7-6-10-22(16-19)31-14-13-18-11-12-20-8-4-5-9-21(20)15-18/h6-7,10-12,15-16,23H,4-5,8-9,13-14,17H2,1-3H3,(H,27,30)(H,28,29)/t23-/m0/s1
• InChIKey: JCLOFRURFNPLEU-QHCPKHFHSA-N
• XLogP: 4.71
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid (CID 118250076) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(OCCc2ccc3c(c2)CCCC3)c1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is JCLOFRURFNPLEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33NO5/c1-26(2,3)32-25(30)27-23(24(28)29)17-19-7-6-10-22(16-19)31-14-13-18-11-12-20-8-4-5-9-21(20)15-18/h6-7,10-12,15-16,23H,4-5,8-9,13-14,17H2,1-3H3,(H,27,30)(H,28,29)/t23-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 439.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 118250076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).