(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid

C27H29ClN2O6S — CID 58009706

IUPAC(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(O[C@H](C)C(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C27H29ClN2O6S/c1-4-20-11-13-23(14-12-20)37(34,35)30(25-10-6-9-24(28)18(25)2)17-26(31)29-16-21-7-5-8-22(15-21)36-19(3)27(32)33/h5-15,19H,4,16-17H2,1-3H3,(H,29,31)(H,32,33)/t19-/m1/s1
InChIKeyDVLCDWWIFLCBDZ-LJQANCHMSA-N
MW545.06 g/mol
LogP4.57
Rot. Bonds11

About (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid

(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 58009706) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
PubChem CID58009706
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC Name(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(O[C@H](C)C(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C27H29ClN2O6S/c1-4-20-11-13-23(14-12-20)37(34,35)30(25-10-6-9-24(28)18(25)2)17-26(31)29-16-21-7-5-8-22(15-21)36-19(3)27(32)33/h5-15,19H,4,16-17H2,1-3H3,(H,29,31)(H,32,33)/t19-/m1/s1
InChIKeyDVLCDWWIFLCBDZ-LJQANCHMSA-N
XLogP4.57
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic 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

(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009509
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306359
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide
CID 90121238
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30202878
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid (CID 58009706) is (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid is CCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(O[C@H](C)C(=O)O)c2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is DVLCDWWIFLCBDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-4-20-11-13-23(14-12-20)37(34,35)30(25-10-6-9-24(28)18(25)2)17-26(31)29-16-21-7-5-8-22(15-21)36-19(3)27(32)33/h5-15,19H,4,16-17H2,1-3H3,(H,29,31)(H,32,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 545.06 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 58009706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).