(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H29N3O6S — CID 59483367

IUPAC(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C26H29N3O6S/c1-4-35-23-8-6-5-7-22(23)28-26(32)27-20-13-9-18(10-14-20)19-11-15-21(16-12-19)36(33,34)29-24(17(2)3)25(30)31/h5-17,24,29H,4H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKeyVJDLAFRNCUAZEI-DEOSSOPVSA-N
MW511.60 g/mol
LogP4.78
Rot. Bonds10

About (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59483367) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59483367
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C26H29N3O6S/c1-4-35-23-8-6-5-7-22(23)28-26(32)27-20-13-9-18(10-14-20)19-11-15-21(16-12-19)36(33,34)29-24(17(2)3)25(30)31/h5-17,24,29H,4H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKeyVJDLAFRNCUAZEI-DEOSSOPVSA-N
XLogP4.78
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
N-(2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2950042
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylphenyl)pentanamide
CID 126005006
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-ethoxy-N-[3-methyl-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
CID 24635375
4-[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-phenylbutanoic acid
CID 143314528
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981924
1-[4-(dimethylamino)phenyl]-3-(2-ethoxyphenyl)urea
CID 108894849
2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 59483367) is (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CCOc1ccccc1NC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VJDLAFRNCUAZEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-4-35-23-8-6-5-7-22(23)28-26(32)27-20-13-9-18(10-14-20)19-11-15-21(16-12-19)36(33,34)29-24(17(2)3)25(30)31/h5-17,24,29H,4H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 511.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59483367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).