5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C29H32ClNO6 — CID 142674094

About 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 142674094) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 142674094
• Molecular Formula: C29H32ClNO6
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.19
• IUPAC Name: 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)C(=O)O
• InChI: InChI=1S/C29H32ClNO6/c1-29(2,3)37-28(34)31-26(27(32)33)14-7-11-21-15-16-24(18-25(21)30)36-23-13-8-12-22(17-23)35-19-20-9-5-4-6-10-20/h4-6,8-10,12-13,15-18,26H,7,11,14,19H2,1-3H3,(H,31,34)(H,32,33)
• InChIKey: LKMSLUZJTHABIQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 142674094) is 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NC(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)C(=O)O.

What is the InChIKey of 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is LKMSLUZJTHABIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-29(2,3)37-28(34)31-26(27(32)33)14-7-11-21-15-16-24(18-25(21)30)36-23-13-8-12-22(17-23)35-19-20-9-5-4-6-10-20/h4-6,8-10,12-13,15-18,26H,7,11,14,19H2,1-3H3,(H,31,34)(H,32,33).

What are the key properties of 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 526.03 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 142674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).