(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C23H26Cl2FN3O4 — CID 162483569

IUPAC(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(N[C@H](CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1c(F)cc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl2FN3O4/c24-15-12-17(25)20(18(26)13-15)22(30)29-19(23(31)32)8-11-33-10-2-1-5-16-7-6-14-4-3-9-27-21(14)28-16/h6-7,12-13,19H,1-5,8-11H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m1/s1
InChIKeyIOXQURWPNXRUAT-LJQANCHMSA-N
MW498.38 g/mol
LogP4.50
Rot. Bonds11

About (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 162483569) has the molecular formula C23H26Cl2FN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
PubChem CID162483569
Molecular FormulaC23H26Cl2FN3O4
Molecular Weight498.38 g/mol
Exact Mass497.13
IUPAC Name(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(N[C@H](CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1c(F)cc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl2FN3O4/c24-15-12-17(25)20(18(26)13-15)22(30)29-19(23(31)32)8-11-33-10-2-1-5-16-7-6-14-4-3-9-27-21(14)28-16/h6-7,12-13,19H,1-5,8-11H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m1/s1
InChIKeyIOXQURWPNXRUAT-LJQANCHMSA-N
XLogP4.50
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462292
(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462435
2-[(3-chloro-5-fluoro-4-pyridinyl)methylamino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 175195579
2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid
CID 146462785
(2S)-2-[[2-(2-chloro-5-fluoro-3-pyridinyl)-2-methylpropanoyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171832890
2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462788
(2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462629
2-[(1-phenylazet-1-ium-2-carbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 171833006
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
N-[2-hydroxy-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-3-yl]acetamide
CID 174333314
2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462360
(2S)-2-[(3-chloro-5-methoxypyridine-4-carbonyl)amino]-4-[2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
CID 146462908

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The IUPAC name of (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 162483569) is (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is O=C(N[C@H](CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1c(F)cc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The InChIKey is IOXQURWPNXRUAT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O4/c24-15-12-17(25)20(18(26)13-15)22(30)29-19(23(31)32)8-11-33-10-2-1-5-16-7-6-14-4-3-9-27-21(14)28-16/h6-7,12-13,19H,1-5,8-11H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
(2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 498.38 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dichloro-6-fluorobenzoyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 162483569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).