(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

C24H31ClN4O5 — CID 146462908

IUPAC(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
SMILESCOc1cncc(Cl)c1C(=O)N[C@@H](CCOCC(C)CCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C24H31ClN4O5/c1-15(5-7-17-8-6-16-4-3-10-27-22(16)28-17)14-34-11-9-19(24(31)32)29-23(30)21-18(25)12-26-13-20(21)33-2/h6,8,12-13,15,19H,3-5,7,9-11,14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t15?,19-/m0/s1
InChIKeyUZJSTEMMQVWFQQ-FUBQLUNQSA-N
MW490.99 g/mol
LogP3.36
Rot. Bonds12

About (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

(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 (PubChem CID 146462908) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146462908
Molecular FormulaC24H31ClN4O5
Molecular Weight490.99 g/mol
Exact Mass490.20
IUPAC Name(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
SMILESCOc1cncc(Cl)c1C(=O)N[C@@H](CCOCC(C)CCc1ccc2c(n1)NCCC2)C(=O)O
InChIInChI=1S/C24H31ClN4O5/c1-15(5-7-17-8-6-16-4-3-10-27-22(16)28-17)14-34-11-9-19(24(31)32)29-23(30)21-18(25)12-26-13-20(21)33-2/h6,8,12-13,15,19H,3-5,7,9-11,14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t15?,19-/m0/s1
InChIKeyUZJSTEMMQVWFQQ-FUBQLUNQSA-N
XLogP3.36
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-methoxypyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462649
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
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
(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
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192683
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192685
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
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid
CID 153467938
(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-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cncc(Cl)c1C(=O)N[C@@H](CCOCC(C)CCc1ccc2c(n1)NCCC2)C(=O)O.
What is the InChIKey of (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?
The InChIKey is UZJSTEMMQVWFQQ-FUBQLUNQSA-N. The full InChI is InChI=1S/C24H31ClN4O5/c1-15(5-7-17-8-6-16-4-3-10-27-22(16)28-17)14-34-11-9-19(24(31)32)29-23(30)21-18(25)12-26-13-20(21)33-2/h6,8,12-13,15,19H,3-5,7,9-11,14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t15?,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.99 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146462908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).