(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid

C16H17NO4S2 — CID 142835559

IUPAC(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
SMILESCSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-11(16(18)19)17-23(20,21)15-9-5-13(6-10-15)12-3-7-14(22-2)8-4-12/h3-11,17H,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyOVAXEIRVDPVENL-NSHDSACASA-N
MW351.45 g/mol
LogP2.83
Rot. Bonds6

About (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid

(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 142835559) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
PubChem CID142835559
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
SMILESCSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-11(16(18)19)17-23(20,21)15-9-5-13(6-10-15)12-3-7-14(22-2)8-4-12/h3-11,17H,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyOVAXEIRVDPVENL-NSHDSACASA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 163865049
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 15484680
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2R)-2-[(4-formylphenyl)sulfonylamino]propanoic acid
CID 89012126
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid
CID 122068116
methyl 2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoate
CID 10552138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid (CID 142835559) is (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid is CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is OVAXEIRVDPVENL-NSHDSACASA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-11(16(18)19)17-23(20,21)15-9-5-13(6-10-15)12-3-7-14(22-2)8-4-12/h3-11,17H,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid?
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 142835559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).