dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C27H28N2O8S — CID 94862963

About dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 94862963) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 94862963
• Molecular Formula: C27H28N2O8S
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.16
• IUPAC Name: dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
• InChI: InChI=1S/C27H28N2O8S/c1-4-37-22-10-12-23(13-11-22)38(33,34)29-24(14-18-8-6-5-7-9-18)25(30)28-21-16-19(26(31)35-2)15-20(17-21)27(32)36-3/h5-13,15-17,24,29H,4,14H2,1-3H3,(H,28,30)/t24-/m1/s1
• InChIKey: STFROXISOAQGNS-XMMPIXPASA-N
• XLogP: 3.19
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 94862963) is dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1.

What is the InChIKey of dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is STFROXISOAQGNS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N2O8S/c1-4-37-22-10-12-23(13-11-22)38(33,34)29-24(14-18-8-6-5-7-9-18)25(30)28-21-16-19(26(31)35-2)15-20(17-21)27(32)36-3/h5-13,15-17,24,29H,4,14H2,1-3H3,(H,28,30)/t24-/m1/s1.

What are the key properties of dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 540.59 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 94862963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).