[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate

C16H20N2O5S — CID 159730958

IUPAC[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate
SMILESCNC(=O)[C@@H](CSC(=O)Oc1ccc(CC(C)=O)cc1)NC(C)=O
InChIInChI=1S/C16H20N2O5S/c1-10(19)8-12-4-6-13(7-5-12)23-16(22)24-9-14(15(21)17-3)18-11(2)20/h4-7,14H,8-9H2,1-3H3,(H,17,21)(H,18,20)/t14-/m1/s1
InChIKeyIVOKLDBWBGDGDO-CQSZACIVSA-N
MW352.41 g/mol
LogP1.30
Rot. Bonds7

About [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate

[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate (PubChem CID 159730958) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate.

Molecular Properties

Compound Name[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate
PubChem CID159730958
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate
SMILESCNC(=O)[C@@H](CSC(=O)Oc1ccc(CC(C)=O)cc1)NC(C)=O
InChIInChI=1S/C16H20N2O5S/c1-10(19)8-12-4-6-13(7-5-12)23-16(22)24-9-14(15(21)17-3)18-11(2)20/h4-7,14H,8-9H2,1-3H3,(H,17,21)(H,18,20)/t14-/m1/s1
InChIKeyIVOKLDBWBGDGDO-CQSZACIVSA-N
XLogP1.30
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate
CID 59487539
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
N-(methylcarbamoyl)-2-[4-(2-oxopropyl)phenoxy]propanamide
CID 115495453
1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163136923
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
[4-(2-oxopropyl)phenyl] carbonochloridate
CID 115496228
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
[2-[4-[2-acetamido-3-[[2-acetamido-3-[4-(2-azaniumyl-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-1-carboxyethyl]azanium
CID 58429817
2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate?
The IUPAC name of [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate (CID 159730958) is [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate.
What is the SMILES notation for [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate?
The canonical SMILES for [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate is CNC(=O)[C@@H](CSC(=O)Oc1ccc(CC(C)=O)cc1)NC(C)=O.
What is the InChIKey of [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate?
The InChIKey is IVOKLDBWBGDGDO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10(19)8-12-4-6-13(7-5-12)23-16(22)24-9-14(15(21)17-3)18-11(2)20/h4-7,14H,8-9H2,1-3H3,(H,17,21)(H,18,20)/t14-/m1/s1.
What are the key properties of [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate?
[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate has a molecular weight of 352.41 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate is sourced from PubChem (CID 159730958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).