(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid

C26H25Cl2N3O4 — CID 24864721

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
InChIKeyXUISHROIRBHOIM-QFIPXVFZSA-N
MW514.41 g/mol
LogP4.79
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 24864721) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
PubChem CID24864721
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
InChIKeyXUISHROIRBHOIM-QFIPXVFZSA-N
XLogP4.79
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (CID 24864721) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is XUISHROIRBHOIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 514.41 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).