(2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid

C20H19Cl2NO4 — CID 70654018

IUPAC(2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid
SMILESC[C@@](O)(C(=O)O)c1ccc(Cl)cc1-c1ccc(C(=O)N2CCCC2)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO4/c1-20(27,19(25)26)16-7-5-13(21)11-15(16)12-4-6-14(17(22)10-12)18(24)23-8-2-3-9-23/h4-7,10-11,27H,2-3,8-9H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyLZSCUOYDSLIOFS-FQEVSTJZSA-N
MW408.28 g/mol
LogP4.19
Rot. Bonds4

About (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid

(2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid (PubChem CID 70654018) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid
PubChem CID70654018
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name(2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid
SMILESC[C@@](O)(C(=O)O)c1ccc(Cl)cc1-c1ccc(C(=O)N2CCCC2)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO4/c1-20(27,19(25)26)16-7-5-13(21)11-15(16)12-4-6-14(17(22)10-12)18(24)23-8-2-3-9-23/h4-7,10-11,27H,2-3,8-9H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyLZSCUOYDSLIOFS-FQEVSTJZSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
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CID 51350114
4-[[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 54691786
4-{[1-(2-Chlorobenzoyl)pyrrolidin-3-YL]methyl}benzoic acid
CID 56904021
2-chloro-4-[[(3S)-3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]methyl]benzoic acid
CID 164633406
4-Chloro-3-[4-[[(2-chloro-6-fluorobenzoyl)-methylamino]methyl]-3-methylphenyl]benzoic acid
CID 123917654
CID 145696432
CID 145696432
2-Chloro-4-[5-fluoro-2-[[formyl(methyl)amino]methyl]phenyl]benzoic acid
CID 156165301
2-Chloro-4-[2-[(dimethylamino)methyl]-5-fluorophenyl]benzoic acid
CID 156165326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid (CID 70654018) is (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid is C[C@@](O)(C(=O)O)c1ccc(Cl)cc1-c1ccc(C(=O)N2CCCC2)c(Cl)c1.
What is the InChIKey of (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid?
The InChIKey is LZSCUOYDSLIOFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-20(27,19(25)26)16-7-5-13(21)11-15(16)12-4-6-14(17(22)10-12)18(24)23-8-2-3-9-23/h4-7,10-11,27H,2-3,8-9H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid?
(2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid has a molecular weight of 408.28 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 70654018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).