2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid

C20H22N2O6S — CID 2771106

IUPAC2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H22N2O6S/c23-19(21-18(20(24)25)14-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(26,27)22-10-12-28-13-11-22/h1-9,18H,10-14H2,(H,21,23)(H,24,25)
InChIKeyXENOHQQBUGLBSQ-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.13
Rot. Bonds7

About 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid

2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 2771106) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID2771106
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H22N2O6S/c23-19(21-18(20(24)25)14-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(26,27)22-10-12-28-13-11-22/h1-9,18H,10-14H2,(H,21,23)(H,24,25)
InChIKeyXENOHQQBUGLBSQ-UHFFFAOYSA-N
XLogP1.13
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid (CID 2771106) is 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is XENOHQQBUGLBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-19(21-18(20(24)25)14-15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(26,27)22-10-12-28-13-11-22/h1-9,18H,10-14H2,(H,21,23)(H,24,25).
What are the key properties of 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 418.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2771106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).