[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C22H26ClNO5 — CID 7362872

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7362872) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
• PubChem CID: 7362872
• Molecular Formula: C22H26ClNO5
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.15
• IUPAC Name: [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
• SMILES: CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c(OC)c(OC)c1
• InChI: InChI=1S/C22H26ClNO5/c1-6-13(2)16-9-7-8-10-18(16)24-21(25)14(3)29-22(26)15-11-17(23)20(28-5)19(12-15)27-4/h7-14H,6H2,1-5H3,(H,24,25)/t13-,14-/m0/s1
• InChIKey: KAIHONPQIGHFSK-KBPBESRZSA-N
• XLogP: 5.05
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?

The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7362872) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?

The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c(OC)c(OC)c1.

What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?

The InChIKey is KAIHONPQIGHFSK-KBPBESRZSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-6-13(2)16-9-7-8-10-18(16)24-21(25)14(3)29-22(26)15-11-17(23)20(28-5)19(12-15)27-4/h7-14H,6H2,1-5H3,(H,24,25)/t13-,14-/m0/s1.

What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7362872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).