(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid

C26H33N3O8 — CID 67849456

About (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid (PubChem CID 67849456) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
• PubChem CID: 67849456
• Molecular Formula: C26H33N3O8
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
• SMILES: COc1ccc(CN2CCN(C(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C26H33N3O8/c1-34-21-10-9-19(23(35-2)24(21)36-3)16-28-11-13-29(14-12-28)25(32)20(15-22(30)31)27-26(33)37-17-18-7-5-4-6-8-18/h4-10,20H,11-17H2,1-3H3,(H,27,33)(H,30,31)/t20-/m0/s1
• InChIKey: BMVZNFVKFHEDKE-FQEVSTJZSA-N
• XLogP: 2.13
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid?

The IUPAC name of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid (CID 67849456) is (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid.

What is the SMILES notation for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid?

The canonical SMILES for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid is COc1ccc(CN2CCN(C(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC.

What is the InChIKey of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid?

The InChIKey is BMVZNFVKFHEDKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O8/c1-34-21-10-9-19(23(35-2)24(21)36-3)16-28-11-13-29(14-12-28)25(32)20(15-22(30)31)27-26(33)37-17-18-7-5-4-6-8-18/h4-10,20H,11-17H2,1-3H3,(H,27,33)(H,30,31)/t20-/m0/s1.

What are the key properties of (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid?

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid has a molecular weight of 515.56 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 67849456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).