[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

C20H23NO6S — CID 9003174

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc12
InChIInChI=1S/C20H23NO6S/c1-13(19(22)21(2)14-10-11-28(24,25)12-14)27-20(23)17-8-9-18(26-3)16-7-5-4-6-15(16)17/h4-9,13-14H,10-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyXDWZXQWQMWCAFV-KGLIPLIRSA-N
MW405.47 g/mol
LogP2.04
Rot. Bonds5

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (PubChem CID 9003174) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
PubChem CID9003174
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc12
InChIInChI=1S/C20H23NO6S/c1-13(19(22)21(2)14-10-11-28(24,25)12-14)27-20(23)17-8-9-18(26-3)16-7-5-4-6-15(16)17/h4-9,13-14H,10-12H2,1-3H3/t13-,14+/m1/s1
InChIKeyXDWZXQWQMWCAFV-KGLIPLIRSA-N
XLogP2.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382553
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16595684
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26011440
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 9385265
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 55421787
5-acetamido-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 110764490
N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51238302
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995634

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (CID 9003174) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is COc1ccc(C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2ccccc12.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The InChIKey is XDWZXQWQMWCAFV-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13(19(22)21(2)14-10-11-28(24,25)12-14)27-20(23)17-8-9-18(26-3)16-7-5-4-6-15(16)17/h4-9,13-14H,10-12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 9003174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).