2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate

C27H33ClN2O6 — CID 90291004

About 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate

2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate (PubChem CID 90291004) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate
• PubChem CID: 90291004
• Molecular Formula: C27H33ClN2O6
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate
• SMILES: CC(C)COC(=O)c1cccc(NC(=O)c2c(Cl)cccc2CC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H33ClN2O6/c1-16(2)15-35-25(33)19-10-7-11-20(13-19)30-24(32)23-18(9-8-12-21(23)28)14-22(31)17(3)29-26(34)36-27(4,5)6/h7-13,16-17H,14-15H2,1-6H3,(H,29,34)(H,30,32)/t17-/m0/s1
• InChIKey: WEXBBQSXGDQJDN-KRWDZBQOSA-N
• XLogP: 5.43
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate?

The IUPAC name of 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate (CID 90291004) is 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate.

What is the SMILES notation for 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate?

The canonical SMILES for 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate is CC(C)COC(=O)c1cccc(NC(=O)c2c(Cl)cccc2CC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate?

The InChIKey is WEXBBQSXGDQJDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-16(2)15-35-25(33)19-10-7-11-20(13-19)30-24(32)23-18(9-8-12-21(23)28)14-22(31)17(3)29-26(34)36-27(4,5)6/h7-13,16-17H,14-15H2,1-6H3,(H,29,34)(H,30,32)/t17-/m0/s1.

What are the key properties of 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate?

2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate has a molecular weight of 517.02 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate is sourced from PubChem (CID 90291004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).