(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

C28H29Cl2NO6S — CID 69335815

IUPAC(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
SMILESCCC(CC)(C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl2NO6S/c1-3-28(4-2,38(35,36)21-9-6-5-7-10-21)27(34)31-25(26(32)33)17-19-13-15-20(16-14-19)37-18-22-23(29)11-8-12-24(22)30/h5-16,25H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyKRQKSOODVDEGMZ-VWLOTQADSA-N
MW578.51 g/mol
LogP5.72
Rot. Bonds12

About (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 69335815) has the molecular formula C28H29Cl2NO6S and a molecular weight of 578.51 g/mol. Its IUPAC name is (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
PubChem CID69335815
Molecular FormulaC28H29Cl2NO6S
Molecular Weight578.51 g/mol
Exact Mass577.11
IUPAC Name(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
SMILESCCC(CC)(C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl2NO6S/c1-3-28(4-2,38(35,36)21-9-6-5-7-10-21)27(34)31-25(26(32)33)17-19-13-15-20(16-14-19)37-18-22-23(29)11-8-12-24(22)30/h5-16,25H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyKRQKSOODVDEGMZ-VWLOTQADSA-N
XLogP5.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (CID 69335815) is (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is CCC(CC)(C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is KRQKSOODVDEGMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29Cl2NO6S/c1-3-28(4-2,38(35,36)21-9-6-5-7-10-21)27(34)31-25(26(32)33)17-19-13-15-20(16-14-19)37-18-22-23(29)11-8-12-24(22)30/h5-16,25H,3-4,17-18H2,1-2H3,(H,31,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?
(2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 578.51 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzenesulfonyl)-2-ethylbutanoyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69335815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).