[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C18H25N3O7S — CID 55926728

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H25N3O7S/c1-10-5-6-14(7-11(10)2)29(26,27)21-9-13(22)8-15(21)17(24)28-12(3)16(23)20-18(25)19-4/h5-7,12-13,15,22H,8-9H2,1-4H3,(H2,19,20,23,25)/t12?,13?,15-/m0/s1
InChIKeyOCUNIRHGZYOJFY-PIMMBPRGSA-N
MW427.48 g/mol
LogP-0.19
Rot. Bonds5

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55926728) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55926728
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H25N3O7S/c1-10-5-6-14(7-11(10)2)29(26,27)21-9-13(22)8-15(21)17(24)28-12(3)16(23)20-18(25)19-4/h5-7,12-13,15,22H,8-9H2,1-4H3,(H2,19,20,23,25)/t12?,13?,15-/m0/s1
InChIKeyOCUNIRHGZYOJFY-PIMMBPRGSA-N
XLogP-0.19
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937769
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307673
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 27361268
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307719
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 51672474
[1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926821
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937636
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55926728) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is OCUNIRHGZYOJFY-PIMMBPRGSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-10-5-6-14(7-11(10)2)29(26,27)21-9-13(22)8-15(21)17(24)28-12(3)16(23)20-18(25)19-4/h5-7,12-13,15,22H,8-9H2,1-4H3,(H2,19,20,23,25)/t12?,13?,15-/m0/s1.
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55926728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).