(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

C20H24N2O6S — CID 97324356

IUPAC(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C20H24N2O6S/c1-14(20(24)25)18(15-6-4-3-5-7-15)22-19(23)16-8-10-17(11-9-16)29(26,27)21-12-13-28-2/h3-11,14,18,21H,12-13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1
InChIKeyUYMKLMWSNBNTDL-KDOFPFPSSA-N
MW420.49 g/mol
LogP1.80
Rot. Bonds10

About (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 97324356) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID97324356
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C20H24N2O6S/c1-14(20(24)25)18(15-6-4-3-5-7-15)22-19(23)16-8-10-17(11-9-16)29(26,27)21-12-13-28-2/h3-11,14,18,21H,12-13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1
InChIKeyUYMKLMWSNBNTDL-KDOFPFPSSA-N
XLogP1.80
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethylsulfamoyl)-N-(2-methyl-1-phenylpropyl)benzamide
CID 134045498
N-[(3-chlorophenyl)-phenylmethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55968741
3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218999
4-[2-(dimethylamino)ethylsulfamoyl]-N-(1-phenylethyl)benzamide
CID 109060131
N-(1-amino-4-methylpentan-2-yl)-4-(2-methoxyethylsulfamoyl)benzamide;hydrochloride
CID 119586887
4-(2-methoxyethylsulfamoyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 42937302
4-(2-methoxyethylsulfamoyl)-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]benzamide
CID 74756714
N-(2-methoxyethyl)-4-propanoylbenzenesulfonamide
CID 82164431
4-[2-(2-methoxyethylamino)ethylsulfamoyl]-N-methylbenzamide
CID 83036729
2-[[4-(2-methoxyethylsulfamoyl)benzoyl]-methylamino]acetic acid
CID 119172393
4-(2-methoxyethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 35437620
4-(2-methoxyethylsulfamoyl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 109059796

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 97324356) is (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is COCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is UYMKLMWSNBNTDL-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14(20(24)25)18(15-6-4-3-5-7-15)22-19(23)16-8-10-17(11-9-16)29(26,27)21-12-13-28-2/h3-11,14,18,21H,12-13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1.
What are the key properties of (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
(2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 420.49 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[4-(2-methoxyethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 97324356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).