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

C28H25Cl2FN2O4 — CID 68800651

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H25Cl2FN2O4/c29-21-5-3-6-22(30)25(21)26(34)32-24(28(36)37)16-17-8-10-18(11-9-17)19-12-14-33(15-13-19)27(35)20-4-1-2-7-23(20)31/h1-11,19,24H,12-16H2,(H,32,34)(H,36,37)/t24-/m0/s1
InChIKeyJBBCTRRKFZZUGM-DEOSSOPVSA-N
MW543.42 g/mol
LogP5.58
Rot. Bonds7

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid (PubChem CID 68800651) has the molecular formula C28H25Cl2FN2O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
PubChem CID68800651
Molecular FormulaC28H25Cl2FN2O4
Molecular Weight543.42 g/mol
Exact Mass542.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(C2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H25Cl2FN2O4/c29-21-5-3-6-22(30)25(21)26(34)32-24(28(36)37)16-17-8-10-18(11-9-17)19-12-14-33(15-13-19)27(35)20-4-1-2-7-23(20)31/h1-11,19,24H,12-16H2,(H,32,34)(H,36,37)/t24-/m0/s1
InChIKeyJBBCTRRKFZZUGM-DEOSSOPVSA-N
XLogP5.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid (CID 68800651) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(C2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid?
The InChIKey is JBBCTRRKFZZUGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O4/c29-21-5-3-6-22(30)25(21)26(34)32-24(28(36)37)16-17-8-10-18(11-9-17)19-12-14-33(15-13-19)27(35)20-4-1-2-7-23(20)31/h1-11,19,24H,12-16H2,(H,32,34)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid has a molecular weight of 543.42 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68800651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).