[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate

C16H22N2O7S — CID 8576950

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H22N2O7S/c1-11(19)13-4-6-14(7-5-13)26(22,23)18-10-15(20)25-12(2)16(21)17-8-9-24-3/h4-7,12,18H,8-10H2,1-3H3,(H,17,21)/t12-/m0/s1
InChIKeyQXXSZDHUDFQJFB-LBPRGKRZSA-N
MW386.43 g/mol
LogP-0.14
Rot. Bonds10

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate (PubChem CID 8576950) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
PubChem CID8576950
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H22N2O7S/c1-11(19)13-4-6-14(7-5-13)26(22,23)18-10-15(20)25-12(2)16(21)17-8-9-24-3/h4-7,12,18H,8-10H2,1-3H3,(H,17,21)/t12-/m0/s1
InChIKeyQXXSZDHUDFQJFB-LBPRGKRZSA-N
XLogP-0.14
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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-(ethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 8603350
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55421866
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55421868
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55311623
propan-2-yl 2-[[4-[[(4-acetylphenyl)sulfonylamino]methyl]benzoyl]amino]acetate
CID 56543920
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 42970883
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401511
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55356523
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate (CID 8576950) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate is COCCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The InChIKey is QXXSZDHUDFQJFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-11(19)13-4-6-14(7-5-13)26(22,23)18-10-15(20)25-12(2)16(21)17-8-9-24-3/h4-7,12,18H,8-10H2,1-3H3,(H,17,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate has a molecular weight of 386.43 g/mol, XLogP of -0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8576950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).