(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate

C16H21N3O5S — CID 59487539

IUPAC(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate
SMILESCC(=O)Nc1ccc(OC(=O)SC[C@@H](NC(C)=O)C(=O)N(C)C)cc1
InChIInChI=1S/C16H21N3O5S/c1-10(20)17-12-5-7-13(8-6-12)24-16(23)25-9-14(18-11(2)21)15(22)19(3)4/h5-8,14H,9H2,1-4H3,(H,17,20)(H,18,21)/t14-/m1/s1
InChIKeyDJODRSUURIFMCU-CQSZACIVSA-N
MW367.43 g/mol
LogP1.47
Rot. Bonds6

About (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate

(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate (PubChem CID 59487539) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate.

Molecular Properties

Compound Name(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate
PubChem CID59487539
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate
SMILESCC(=O)Nc1ccc(OC(=O)SC[C@@H](NC(C)=O)C(=O)N(C)C)cc1
InChIInChI=1S/C16H21N3O5S/c1-10(20)17-12-5-7-13(8-6-12)24-16(23)25-9-14(18-11(2)21)15(22)19(3)4/h5-8,14H,9H2,1-4H3,(H,17,20)(H,18,21)/t14-/m1/s1
InChIKeyDJODRSUURIFMCU-CQSZACIVSA-N
XLogP1.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.47
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) [2-acetamido-6-amino-6-(N,N-dimethylcarbamimidoyl)imino-4-ethyl-3-oxohexyl]sulfanylformate
CID 90736103
[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate
CID 159730958
bis(4-acetamidophenyl) propanedioate
CID 58435595
S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
CID 71676929
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
(4-acetamidophenyl) N-methyl-N-(4-methylphenyl)carbamate
CID 977123
(2R)-2-acetamido-N-hydroxy-N-methyl-3-methylsulfanylpropanamide
CID 57298662
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid
CID 11318019
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate?
The IUPAC name of (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate (CID 59487539) is (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate.
What is the SMILES notation for (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate?
The canonical SMILES for (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate is CC(=O)Nc1ccc(OC(=O)SC[C@@H](NC(C)=O)C(=O)N(C)C)cc1.
What is the InChIKey of (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate?
The InChIKey is DJODRSUURIFMCU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10(20)17-12-5-7-13(8-6-12)24-16(23)25-9-14(18-11(2)21)15(22)19(3)4/h5-8,14H,9H2,1-4H3,(H,17,20)(H,18,21)/t14-/m1/s1.
What are the key properties of (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate?
(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate has a molecular weight of 367.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate is sourced from PubChem (CID 59487539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).