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

C24H35N3O5 — CID 146462235

IUPAC(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC1(OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CCC1
InChIInChI=1S/C24H35N3O5/c1-24(10-3-11-24)32-23(30)27-20(22(28)29)9-13-31-19-14-16(15-19)5-7-18-8-6-17-4-2-12-25-21(17)26-18/h6,8,16,19-20H,2-5,7,9-15H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t16?,19?,20-/m0/s1
InChIKeyXAKZABVZOBDYAZ-GQOXECLESA-N
MW445.56 g/mol
LogP3.68
Rot. Bonds10

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

(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462235) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462235
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC1(OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CCC1
InChIInChI=1S/C24H35N3O5/c1-24(10-3-11-24)32-23(30)27-20(22(28)29)9-13-31-19-14-16(15-19)5-7-18-8-6-17-4-2-12-25-21(17)26-18/h6,8,16,19-20H,2-5,7,9-15H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t16?,19?,20-/m0/s1
InChIKeyXAKZABVZOBDYAZ-GQOXECLESA-N
XLogP3.68
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-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

(2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462194
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
(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
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)-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-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462126
(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-(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-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462163
(2S)-2-[(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462300
2-[[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462235) is (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-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-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC1(OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CCC1.
What is the InChIKey of (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is XAKZABVZOBDYAZ-GQOXECLESA-N. The full InChI is InChI=1S/C24H35N3O5/c1-24(10-3-11-24)32-23(30)27-20(22(28)29)9-13-31-19-14-16(15-19)5-7-18-8-6-17-4-2-12-25-21(17)26-18/h6,8,16,19-20H,2-5,7,9-15H2,1H3,(H,25,26)(H,27,30)(H,28,29)/t16?,19?,20-/m0/s1.
What are the key properties of (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 445.56 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).