(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid

C24H25NO5S — CID 71460171

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C24H25NO5S/c1-18-7-13-22(14-8-18)31(28,29)25-23(24(26)27)17-20-9-11-21(12-10-20)30-16-15-19-5-3-2-4-6-19/h2-14,23,25H,15-17H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyTVYPKYLSWYFBFL-QHCPKHFHSA-N
MW439.53 g/mol
LogP3.59
Rot. Bonds10

About (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid

(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid (PubChem CID 71460171) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
PubChem CID71460171
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C24H25NO5S/c1-18-7-13-22(14-8-18)31(28,29)25-23(24(26)27)17-20-9-11-21(12-10-20)30-16-15-19-5-3-2-4-6-19/h2-14,23,25H,15-17H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyTVYPKYLSWYFBFL-QHCPKHFHSA-N
XLogP3.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid (CID 71460171) is (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is TVYPKYLSWYFBFL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-18-7-13-22(14-8-18)31(28,29)25-23(24(26)27)17-20-9-11-21(12-10-20)30-16-15-19-5-3-2-4-6-19/h2-14,23,25H,15-17H2,1H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 439.53 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 71460171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).