1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene

C14H19N3O6S — CID 163136923

IUPAC1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
SMILESCNC(=O)C(CSC(=O)c1ccc(CO[NH+]([O-])O)cc1)NC(C)=O
InChIInChI=1S/C14H19N3O6S/c1-9(18)16-12(13(19)15-2)8-24-14(20)11-5-3-10(4-6-11)7-23-17(21)22/h3-6,12,17,21H,7-8H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyIHKKEGSKAQYENP-UHFFFAOYSA-N
MW357.39 g/mol
LogP-0.99
Rot. Bonds8

About 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene

1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene (PubChem CID 163136923) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene.

Molecular Properties

Compound Name1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
PubChem CID163136923
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
SMILESCNC(=O)C(CSC(=O)c1ccc(CO[NH+]([O-])O)cc1)NC(C)=O
InChIInChI=1S/C14H19N3O6S/c1-9(18)16-12(13(19)15-2)8-24-14(20)11-5-3-10(4-6-11)7-23-17(21)22/h3-6,12,17,21H,7-8H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyIHKKEGSKAQYENP-UHFFFAOYSA-N
XLogP-0.99
TPSA132.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163180035
S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
CID 71676929
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate
CID 159730958
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 152760802
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
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
The IUPAC name of 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene (CID 163136923) is 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene.
What is the SMILES notation for 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
The canonical SMILES for 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene is CNC(=O)C(CSC(=O)c1ccc(CO[NH+]([O-])O)cc1)NC(C)=O.
What is the InChIKey of 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
The InChIKey is IHKKEGSKAQYENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-9(18)16-12(13(19)15-2)8-24-14(20)11-5-3-10(4-6-11)7-23-17(21)22/h3-6,12,17,21H,7-8H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene has a molecular weight of 357.39 g/mol, XLogP of -0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene is sourced from PubChem (CID 163136923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).