(2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid

C23H22N2O5S — CID 10812918

IUPAC(2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-7-9-18(10-8-16)22(26)24-19-11-13-20(14-12-19)31(29,30)25-21(23(27)28)15-17-5-3-2-4-6-17/h2-14,21,25H,15H2,1H3,(H,24,26)(H,27,28)/t21-/m1/s1
InChIKeyWUMGWKJNFKXXRX-OAQYLSRUSA-N
MW438.51 g/mol
LogP3.22
Rot. Bonds8

About (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid

(2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 10812918) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID10812918
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-7-9-18(10-8-16)22(26)24-19-11-13-20(14-12-19)31(29,30)25-21(23(27)28)15-17-5-3-2-4-6-17/h2-14,21,25H,15H2,1H3,(H,24,26)(H,27,28)/t21-/m1/s1
InChIKeyWUMGWKJNFKXXRX-OAQYLSRUSA-N
XLogP3.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 10812918) is (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is WUMGWKJNFKXXRX-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-7-9-18(10-8-16)22(26)24-19-11-13-20(14-12-19)31(29,30)25-21(23(27)28)15-17-5-3-2-4-6-17/h2-14,21,25H,15H2,1H3,(H,24,26)(H,27,28)/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10812918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).