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

C28H29Cl2N3O4 — CID 59665465

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESCC(C)(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2
InChIInChI=1S/C28H29Cl2N3O4/c1-28(2,23-13-10-18-5-4-14-31-25(18)33-23)16-37-19-11-8-17(9-12-19)15-22(27(35)36)32-26(34)24-20(29)6-3-7-21(24)30/h3,6-13,22H,4-5,14-16H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyZUNHRUUKMLTRIQ-QFIPXVFZSA-N
MW542.46 g/mol
LogP5.53
Rot. Bonds9

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 59665465) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
PubChem CID59665465
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESCC(C)(COc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ccc2c(n1)NCCC2
InChIInChI=1S/C28H29Cl2N3O4/c1-28(2,23-13-10-18-5-4-14-31-25(18)33-23)16-37-19-11-8-17(9-12-19)15-22(27(35)36)32-26(34)24-20(29)6-3-7-21(24)30/h3,6-13,22H,4-5,14-16H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t22-/m0/s1
InChIKeyZUNHRUUKMLTRIQ-QFIPXVFZSA-N
XLogP5.53
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
CID 59665307
(2S)-2-[(2,6-dihydroxybenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)phenyl]propanoic acid
CID 143591535
tert-butyl 7-[1-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
CID 162002671
(2S)-2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394377
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
CID 161460193
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoic acid
CID 68975180
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
CID 59665449
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
CID 59665357
(2S)-2-(1H-indazole-6-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 134394611
(2S)-2-(1H-isoindole-5-carbonylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 158705425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 59665465) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-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-methyl-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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is CC(C)(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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The InChIKey is ZUNHRUUKMLTRIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-28(2,23-13-10-18-5-4-14-31-25(18)33-23)16-37-19-11-8-17(9-12-19)15-22(27(35)36)32-26(34)24-20(29)6-3-7-21(24)30/h3,6-13,22H,4-5,14-16H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 542.46 g/mol, XLogP of 5.53, 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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 59665465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).