[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate

C16H18N4O5S — CID 55941904

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)Nc1ncccn1
InChIInChI=1S/C16H18N4O5S/c1-11(20-26(23,24)13-7-4-3-5-8-13)15(22)25-12(2)14(21)19-16-17-9-6-10-18-16/h3-12,20H,1-2H3,(H,17,18,19,21)/t11-,12?/m0/s1
InChIKeyBMFOGWJAVYWORR-PXYINDEMSA-N
MW378.41 g/mol
LogP0.71
Rot. Bonds7

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55941904) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55941904
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)Nc1ncccn1
InChIInChI=1S/C16H18N4O5S/c1-11(20-26(23,24)13-7-4-3-5-8-13)15(22)25-12(2)14(21)19-16-17-9-6-10-18-16/h3-12,20H,1-2H3,(H,17,18,19,21)/t11-,12?/m0/s1
InChIKeyBMFOGWJAVYWORR-PXYINDEMSA-N
XLogP0.71
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326484
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326441
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
[1-(azepan-1-yl)-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55935697
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323696
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
(2S)-2-(benzenesulfonamido)-N-phenylpropanamide
CID 41330853
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate (CID 55941904) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate is CC(OC(=O)[C@H](C)NS(=O)(=O)c1ccccc1)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is BMFOGWJAVYWORR-PXYINDEMSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-11(20-26(23,24)13-7-4-3-5-8-13)15(22)25-12(2)14(21)19-16-17-9-6-10-18-16/h3-12,20H,1-2H3,(H,17,18,19,21)/t11-,12?/m0/s1.
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 378.41 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55941904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).