(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C28H25Cl3N2O4 — CID 68803048

IUPAC(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2CCN(C(=O)c3ccccc3Cl)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H25Cl3N2O4/c29-21-5-2-1-4-20(21)27(35)33-14-12-19(13-15-33)18-10-8-17(9-11-18)16-24(28(36)37)32-26(34)25-22(30)6-3-7-23(25)31/h1-11,19,24H,12-16H2,(H,32,34)(H,36,37)/t24-/m0/s1
InChIKeyRIRMMOGBPDJWNG-DEOSSOPVSA-N
MW559.88 g/mol
LogP6.09
Rot. Bonds7

About (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 68803048) has the molecular formula C28H25Cl3N2O4 and a molecular weight of 559.88 g/mol. Its IUPAC name is (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID68803048
Molecular FormulaC28H25Cl3N2O4
Molecular Weight559.88 g/mol
Exact Mass558.09
IUPAC Name(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2CCN(C(=O)c3ccccc3Cl)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H25Cl3N2O4/c29-21-5-2-1-4-20(21)27(35)33-14-12-19(13-15-33)18-10-8-17(9-11-18)16-24(28(36)37)32-26(34)25-22(30)6-3-7-23(25)31/h1-11,19,24H,12-16H2,(H,32,34)(H,36,37)/t24-/m0/s1
InChIKeyRIRMMOGBPDJWNG-DEOSSOPVSA-N
XLogP6.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.88
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68800651
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate
CID 76599500
(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(1,1-dioxothiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68927849
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 69376435
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 68803048) is (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(C2CCN(C(=O)c3ccccc3Cl)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is RIRMMOGBPDJWNG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25Cl3N2O4/c29-21-5-2-1-4-20(21)27(35)33-14-12-19(13-15-33)18-10-8-17(9-11-18)16-24(28(36)37)32-26(34)25-22(30)6-3-7-23(25)31/h1-11,19,24H,12-16H2,(H,32,34)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 559.88 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 68803048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).