[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate

C15H20FN3O7S — CID 40940688

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O
InChIInChI=1S/C15H20FN3O7S/c1-8(20)12(14(22)26-9(2)13(21)18-15(23)17-3)19-27(24,25)11-6-4-10(16)5-7-11/h4-9,12,19-20H,1-3H3,(H2,17,18,21,23)/t8-,9-,12-/m0/s1
InChIKeyJZGDXFAVKGMKBT-AUTRQRHGSA-N
MW405.40 g/mol
LogP-0.76
Rot. Bonds7

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 40940688) has the molecular formula C15H20FN3O7S and a molecular weight of 405.40 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID40940688
Molecular FormulaC15H20FN3O7S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O
InChIInChI=1S/C15H20FN3O7S/c1-8(20)12(14(22)26-9(2)13(21)18-15(23)17-3)19-27(24,25)11-6-4-10(16)5-7-11/h4-9,12,19-20H,1-3H3,(H2,17,18,21,23)/t8-,9-,12-/m0/s1
InChIKeyJZGDXFAVKGMKBT-AUTRQRHGSA-N
XLogP-0.76
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7563407
[2-(dimethylamino)-2-oxoethyl] (2S,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7563253
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169393
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609267
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609271
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 40940688) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate is CNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](C)O.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is JZGDXFAVKGMKBT-AUTRQRHGSA-N. The full InChI is InChI=1S/C15H20FN3O7S/c1-8(20)12(14(22)26-9(2)13(21)18-15(23)17-3)19-27(24,25)11-6-4-10(16)5-7-11/h4-9,12,19-20H,1-3H3,(H2,17,18,21,23)/t8-,9-,12-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 405.40 g/mol, XLogP of -0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 40940688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).