3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C20H24N2O6S — CID 89127800

IUPAC3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)Nc1c(O)cc(C)c(CC(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c1C
InChIInChI=1S/C20H24N2O6S/c1-11-5-7-15(8-6-11)29(27,28)22-17(20(25)26)10-16-12(2)9-18(24)19(13(16)3)21-14(4)23/h5-9,17,22,24H,10H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyMHZYSLUVNLDRCI-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.25
Rot. Bonds7

About 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 89127800) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID89127800
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)Nc1c(O)cc(C)c(CC(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c1C
InChIInChI=1S/C20H24N2O6S/c1-11-5-7-15(8-6-11)29(27,28)22-17(20(25)26)10-16-12(2)9-18(24)19(13(16)3)21-14(4)23/h5-9,17,22,24H,10H2,1-4H3,(H,21,23)(H,25,26)
InChIKeyMHZYSLUVNLDRCI-UHFFFAOYSA-N
XLogP2.25
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 69073964
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 89127800) is 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is CC(=O)Nc1c(O)cc(C)c(CC(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)c1C.
What is the InChIKey of 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is MHZYSLUVNLDRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-11-5-7-15(8-6-11)29(27,28)22-17(20(25)26)10-16-12(2)9-18(24)19(13(16)3)21-14(4)23/h5-9,17,22,24H,10H2,1-4H3,(H,21,23)(H,25,26).
What are the key properties of 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 89127800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).