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

C27H27Cl2N3O4 — CID 24866184

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESCC1CCc2ccc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)nc2N1
InChIInChI=1S/C27H27Cl2N3O4/c1-16-5-8-18-9-10-19(31-25(18)30-16)13-14-36-20-11-6-17(7-12-20)15-23(27(34)35)32-26(33)24-21(28)3-2-4-22(24)29/h2-4,6-7,9-12,16,23H,5,8,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t16?,23-/m0/s1
InChIKeyHXHVUSIZBNRJBU-KESSSICBSA-N
MW528.44 g/mol
LogP5.18
Rot. Bonds9

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 24866184) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-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-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
PubChem CID24866184
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESCC1CCc2ccc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)nc2N1
InChIInChI=1S/C27H27Cl2N3O4/c1-16-5-8-18-9-10-19(31-25(18)30-16)13-14-36-20-11-6-17(7-12-20)15-23(27(34)35)32-26(33)24-21(28)3-2-4-22(24)29/h2-4,6-7,9-12,16,23H,5,8,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t16?,23-/m0/s1
InChIKeyHXHVUSIZBNRJBU-KESSSICBSA-N
XLogP5.18
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-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-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (CID 24866184) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-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-(7-methyl-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-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is CC1CCc2ccc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)nc2N1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is HXHVUSIZBNRJBU-KESSSICBSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-16-5-8-18-9-10-19(31-25(18)30-16)13-14-36-20-11-6-17(7-12-20)15-23(27(34)35)32-26(33)24-21(28)3-2-4-22(24)29/h2-4,6-7,9-12,16,23H,5,8,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t16?,23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 528.44 g/mol, XLogP of 5.18, 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-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).