2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid

C19H23NO5S — CID 167964395

IUPAC2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO5S/c1-13-10-14(2)18(17(11-13)25-4)26(23,24)20(3)16(19(21)22)12-15-8-6-5-7-9-15/h5-11,16H,12H2,1-4H3,(H,21,22)
InChIKeyKWNRTCBZWBBKEC-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.63
Rot. Bonds7

About 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid

2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 167964395) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID167964395
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO5S/c1-13-10-14(2)18(17(11-13)25-4)26(23,24)20(3)16(19(21)22)12-15-8-6-5-7-9-15/h5-11,16H,12H2,1-4H3,(H,21,22)
InChIKeyKWNRTCBZWBBKEC-UHFFFAOYSA-N
XLogP2.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104
(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10210100
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
2-methoxy-N,4,6-trimethyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110759535
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid (CID 167964395) is 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid is COc1cc(C)cc(C)c1S(=O)(=O)N(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is KWNRTCBZWBBKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-13-10-14(2)18(17(11-13)25-4)26(23,24)20(3)16(19(21)22)12-15-8-6-5-7-9-15/h5-11,16H,12H2,1-4H3,(H,21,22).
What are the key properties of 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 377.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 167964395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).