(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C24H34F3N3O4 — CID 146462436

IUPAC(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCCC(CC(F)(F)F)C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C24H34F3N3O4/c1-2-16(14-24(25,26)27)22(31)30-20(23(32)33)9-11-34-19-12-15(13-19)5-7-18-8-6-17-4-3-10-28-21(17)29-18/h6,8,15-16,19-20H,2-5,7,9-14H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t15?,16?,19?,20-/m0/s1
InChIKeyUSJVHWVZJRVZSF-RTJZXMOCSA-N
MW485.55 g/mol
LogP4.11
Rot. Bonds12

About (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462436) has the molecular formula C24H34F3N3O4 and a molecular weight of 485.55 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462436
Molecular FormulaC24H34F3N3O4
Molecular Weight485.55 g/mol
Exact Mass485.25
IUPAC Name(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCCC(CC(F)(F)F)C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C24H34F3N3O4/c1-2-16(14-24(25,26)27)22(31)30-20(23(32)33)9-11-34-19-12-15(13-19)5-7-18-8-6-17-4-3-10-28-21(17)29-18/h6,8,15-16,19-20H,2-5,7,9-14H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t15?,16?,19?,20-/m0/s1
InChIKeyUSJVHWVZJRVZSF-RTJZXMOCSA-N
XLogP4.11
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

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Related Compounds

2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462433
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 146462626
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
2-[[1-acetyl-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462468
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid
CID 146462684
(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475025
2-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286
(2S)-2-[(4-methyloxane-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462133
(2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462473
2-[(3-chloro-2-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462256
(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462436) is (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CCC(CC(F)(F)F)C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is USJVHWVZJRVZSF-RTJZXMOCSA-N. The full InChI is InChI=1S/C24H34F3N3O4/c1-2-16(14-24(25,26)27)22(31)30-20(23(32)33)9-11-34-19-12-15(13-19)5-7-18-8-6-17-4-3-10-28-21(17)29-18/h6,8,15-16,19-20H,2-5,7,9-14H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t15?,16?,19?,20-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 485.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).