S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate

C15H19N3O6S — CID 71676929

IUPACS-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
SMILESCC(=O)N[C@@H](CSC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)N(C)C
InChIInChI=1S/C15H19N3O6S/c1-10(19)16-13(14(20)17(2)3)9-25-15(21)12-6-4-11(5-7-12)8-24-18(22)23/h4-7,13H,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKeyVJFHJPAWPSEAMN-ZDUSSCGKSA-N
MW369.40 g/mol
LogP0.86
Rot. Bonds8

About S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate

S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate (PubChem CID 71676929) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
PubChem CID71676929
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC NameS-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
SMILESCC(=O)N[C@@H](CSC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)N(C)C
InChIInChI=1S/C15H19N3O6S/c1-10(19)16-13(14(20)17(2)3)9-25-15(21)12-6-4-11(5-7-12)8-24-18(22)23/h4-7,13H,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKeyVJFHJPAWPSEAMN-ZDUSSCGKSA-N
XLogP0.86
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163136923
(4-acetylphenyl)methyl nitrate
CID 58158806
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
(4-acetamidophenyl) [(2S)-2-acetamido-3-(dimethylamino)-3-oxopropyl]sulfanylformate
CID 59487539
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate
CID 11225896
1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163180035
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
[4-(nitrooxymethyl)phenyl]methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 58787757

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate?
The IUPAC name of S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate (CID 71676929) is S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate.
What is the SMILES notation for S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate?
The canonical SMILES for S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate is CC(=O)N[C@@H](CSC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)N(C)C.
What is the InChIKey of S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate?
The InChIKey is VJFHJPAWPSEAMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-10(19)16-13(14(20)17(2)3)9-25-15(21)12-6-4-11(5-7-12)8-24-18(22)23/h4-7,13H,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1.
What are the key properties of S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate?
S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate has a molecular weight of 369.40 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate is sourced from PubChem (CID 71676929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).