[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C22H29N3O6S — CID 2548951

IUPAC[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O6S/c1-5-15(4)25(16-9-10-32(29,30)13-16)19(26)12-31-22(28)18-11-24(6-2)21-17(20(18)27)8-7-14(3)23-21/h7-8,11,15-16H,5-6,9-10,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyWGJZMOYXXUEHRK-HZPDHXFCSA-N
MW463.56 g/mol
LogP1.70
Rot. Bonds7

About [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 2548951) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID2548951
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H29N3O6S/c1-5-15(4)25(16-9-10-32(29,30)13-16)19(26)12-31-22(28)18-11-24(6-2)21-17(20(18)27)8-7-14(3)23-21/h7-8,11,15-16H,5-6,9-10,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyWGJZMOYXXUEHRK-HZPDHXFCSA-N
XLogP1.70
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
N-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 42534504
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40576172
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 41049758
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 16524556
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 2548951) is [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CC[C@@H](C)N(C(=O)COC(=O)c1cn(CC)c2nc(C)ccc2c1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is WGJZMOYXXUEHRK-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-5-15(4)25(16-9-10-32(29,30)13-16)19(26)12-31-22(28)18-11-24(6-2)21-17(20(18)27)8-7-14(3)23-21/h7-8,11,15-16H,5-6,9-10,12-13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 2548951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).