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

C27H27Cl2N3O4 — CID 24866000

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESCC(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2
InChIInChI=1S/C27H27Cl2N3O4/c1-16(22-12-9-18-4-3-13-30-25(18)31-22)15-36-19-10-7-17(8-11-19)14-23(27(34)35)32-26(33)24-20(28)5-2-6-21(24)29/h2,5-12,16,23H,3-4,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t16?,23-/m0/s1
InChIKeyFHVOAICHUIJNFQ-KESSSICBSA-N
MW528.44 g/mol
LogP5.35
Rot. Bonds9

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 24866000) 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]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)propoxy]phenyl]propanoic acid
PubChem CID24866000
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESCC(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2
InChIInChI=1S/C27H27Cl2N3O4/c1-16(22-12-9-18-4-3-13-30-25(18)31-22)15-36-19-10-7-17(8-11-19)14-23(27(34)35)32-26(33)24-20(28)5-2-6-21(24)29/h2,5-12,16,23H,3-4,13-15H2,1H3,(H,30,31)(H,32,33)(H,34,35)/t16?,23-/m0/s1
InChIKeyFHVOAICHUIJNFQ-KESSSICBSA-N
XLogP5.35
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 ≤ 55.35
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)propoxy]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)propoxy]phenyl]propanoic acid (CID 24866000) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]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)propoxy]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)propoxy]phenyl]propanoic acid is CC(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The InChIKey is FHVOAICHUIJNFQ-KESSSICBSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-16(22-12-9-18-4-3-13-30-25(18)31-22)15-36-19-10-7-17(8-11-19)14-23(27(34)35)32-26(33)24-20(28)5-2-6-21(24)29/h2,5-12,16,23H,3-4,13-15H2,1H3,(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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 528.44 g/mol, XLogP of 5.35, 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)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).