[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

C20H29NO7S — CID 8738208

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C20H29NO7S/c1-4-6-10-27-17-8-7-15(12-18(17)26-5-2)20(23)28-14(3)19(22)21-16-9-11-29(24,25)13-16/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyDVRWWVJIYFGMRH-HOCLYGCPSA-N
MW427.52 g/mol
LogP2.11
Rot. Bonds10

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (PubChem CID 8738208) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
PubChem CID8738208
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C20H29NO7S/c1-4-6-10-27-17-8-7-15(12-18(17)26-5-2)20(23)28-14(3)19(22)21-16-9-11-29(24,25)13-16/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyDVRWWVJIYFGMRH-HOCLYGCPSA-N
XLogP2.11
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738207
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740367
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7904130
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8738968

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (CID 8738208) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is DVRWWVJIYFGMRH-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-4-6-10-27-17-8-7-15(12-18(17)26-5-2)20(23)28-14(3)19(22)21-16-9-11-29(24,25)13-16/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 427.52 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 8738208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).