(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid

C20H28ClNO5Si — CID 91131922

IUPAC(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCCCC[Si](C)(C)OCC[C@@H](C(=O)O)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C20H28ClNO5Si/c1-4-5-12-28(2,3)26-11-10-17(20(24)25)22-14-15(13-19(22)23)27-18-9-7-6-8-16(18)21/h6-9,13,17H,4-5,10-12,14H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyJWKUJNZYFKSVTI-KRWDZBQOSA-N
MW425.99 g/mol
LogP4.31
Rot. Bonds11

About (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid

(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid (PubChem CID 91131922) has the molecular formula C20H28ClNO5Si and a molecular weight of 425.99 g/mol. Its IUPAC name is (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
PubChem CID91131922
Molecular FormulaC20H28ClNO5Si
Molecular Weight425.99 g/mol
Exact Mass425.14
IUPAC Name(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCCCC[Si](C)(C)OCC[C@@H](C(=O)O)N1CC(Oc2ccccc2Cl)=CC1=O
InChIInChI=1S/C20H28ClNO5Si/c1-4-5-12-28(2,3)26-11-10-17(20(24)25)22-14-15(13-19(22)23)27-18-9-7-6-8-16(18)21/h6-9,13,17H,4-5,10-12,14H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyJWKUJNZYFKSVTI-KRWDZBQOSA-N
XLogP4.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic 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

methyl (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 90760467
methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 66894526
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-phenylpropanoic acid
CID 66894953
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894847
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
CID 66894384
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
(4R)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[3-(2-hydroxypropan-2-yloxy)propyl]pyrazol-3-yl]-4-methylhexanamide
CID 143878691
3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894686
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one
CID 160690807
3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
CID 67504637

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid (CID 91131922) is (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid is CCCC[Si](C)(C)OCC[C@@H](C(=O)O)N1CC(Oc2ccccc2Cl)=CC1=O.
What is the InChIKey of (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is JWKUJNZYFKSVTI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28ClNO5Si/c1-4-5-12-28(2,3)26-11-10-17(20(24)25)22-14-15(13-19(22)23)27-18-9-7-6-8-16(18)21/h6-9,13,17H,4-5,10-12,14H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 425.99 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 91131922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).