4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid

C30H28N2O5 — CID 10391122

About 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid

4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid (PubChem CID 10391122) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
• PubChem CID: 10391122
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
• SMILES: C[C@@H](NC(=O)c1cc(Nc2ccc3c(c2)OCO3)ccc1CCCC(=O)O)c1cccc2ccccc12
• InChI: InChI=1S/C30H28N2O5/c1-19(24-10-4-7-20-6-2-3-9-25(20)24)31-30(35)26-16-22(13-12-21(26)8-5-11-29(33)34)32-23-14-15-27-28(17-23)37-18-36-27/h2-4,6-7,9-10,12-17,19,32H,5,8,11,18H2,1H3,(H,31,35)(H,33,34)/t19-/m1/s1
• InChIKey: ZIOPJPAMQAGTIU-LJQANCHMSA-N
• XLogP: 6.21
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid (CID 10391122) is 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid is C[C@@H](NC(=O)c1cc(Nc2ccc3c(c2)OCO3)ccc1CCCC(=O)O)c1cccc2ccccc12.

What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

The InChIKey is ZIOPJPAMQAGTIU-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19(24-10-4-7-20-6-2-3-9-25(20)24)31-30(35)26-16-22(13-12-21(26)8-5-11-29(33)34)32-23-14-15-27-28(17-23)37-18-36-27/h2-4,6-7,9-10,12-17,19,32H,5,8,11,18H2,1H3,(H,31,35)(H,33,34)/t19-/m1/s1.

What are the key properties of 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid has a molecular weight of 496.56 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid is sourced from PubChem (CID 10391122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).