(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

C19H23NO6S — CID 1271809

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyQLRQXDZZOUKNCI-INIZCTEOSA-N
MW393.46 g/mol
LogP2.90
Rot. Bonds9

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 1271809) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID1271809
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyQLRQXDZZOUKNCI-INIZCTEOSA-N
XLogP2.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
(3R)-3-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 9119766
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzenesulfonamide
CID 133160247
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
6-[[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 24789764
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 1271809) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is CCOc1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is QLRQXDZZOUKNCI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 1271809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).