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

C24H37N3O5 — CID 146462730

IUPAC(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESC[C@@H](COC1CC(CCc2ccc3c(n2)NCCC3)C1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-15(20(22(28)29)27-23(30)32-24(2,3)4)14-31-19-12-16(13-19)7-9-18-10-8-17-6-5-11-25-21(17)26-18/h8,10,15-16,19-20H,5-7,9,11-14H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t15-,16?,19?,20-/m0/s1
InChIKeyCLZXTIJSAYKCAB-MUAOVLSHSA-N
MW447.58 g/mol
LogP3.78
Rot. Bonds9

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

(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462730) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462730
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESC[C@@H](COC1CC(CCc2ccc3c(n2)NCCC3)C1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-15(20(22(28)29)27-23(30)32-24(2,3)4)14-31-19-12-16(13-19)7-9-18-10-8-17-6-5-11-25-21(17)26-18/h8,10,15-16,19-20H,5-7,9,11-14H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t15-,16?,19?,20-/m0/s1
InChIKeyCLZXTIJSAYKCAB-MUAOVLSHSA-N
XLogP3.78
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid
CID 134500433
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192796
(2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475002
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
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
(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
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-propan-2-ylphenyl)azetidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462353
(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-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
CID 151418195
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)-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
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid
CID 68974444

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462730) is (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)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,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is C[C@@H](COC1CC(CCc2ccc3c(n2)NCCC3)C1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is CLZXTIJSAYKCAB-MUAOVLSHSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-15(20(22(28)29)27-23(30)32-24(2,3)4)14-31-19-12-16(13-19)7-9-18-10-8-17-6-5-11-25-21(17)26-18/h8,10,15-16,19-20H,5-7,9,11-14H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t15-,16?,19?,20-/m0/s1.
What are the key properties of (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 447.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).