(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid

C18H21NO5S — CID 122378100

IUPAC(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C18H21NO5S/c1-12-4-10-16(11-5-12)25(22,23)19-17(13(2)18(20)21)14-6-8-15(24-3)9-7-14/h4-11,13,17,19H,1-3H3,(H,20,21)/t13-,17+/m1/s1
InChIKeyGEERAVHWLIGURS-DYVFJYSZSA-N
MW363.44 g/mol
LogP2.74
Rot. Bonds7

About (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid

(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 122378100) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID122378100
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C18H21NO5S/c1-12-4-10-16(11-5-12)25(22,23)19-17(13(2)18(20)21)14-6-8-15(24-3)9-7-14/h4-11,13,17,19H,1-3H3,(H,20,21)/t13-,17+/m1/s1
InChIKeyGEERAVHWLIGURS-DYVFJYSZSA-N
XLogP2.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
CID 135064734
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
(2R,3R)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102085269
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 122378100) is (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid is COc1ccc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GEERAVHWLIGURS-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-4-10-16(11-5-12)25(22,23)19-17(13(2)18(20)21)14-6-8-15(24-3)9-7-14/h4-11,13,17,19H,1-3H3,(H,20,21)/t13-,17+/m1/s1.
What are the key properties of (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 122378100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).