[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate

C10H20N4O7S — CID 135243008

IUPAC[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
SMILESCCN1C(=O)N(OS(=O)(=O)O)CC[C@H]1C(=O)NOC[C@H](C)N
InChIInChI=1S/C10H20N4O7S/c1-3-13-8(9(15)12-20-6-7(2)11)4-5-14(10(13)16)21-22(17,18)19/h7-8H,3-6,11H2,1-2H3,(H,12,15)(H,17,18,19)/t7-,8-/m0/s1
InChIKeyXSPQXDMPWDZJLA-YUMQZZPRSA-N
MW340.36 g/mol
LogP-1.37
Rot. Bonds7

About [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate

[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate (PubChem CID 135243008) has the molecular formula C10H20N4O7S and a molecular weight of 340.36 g/mol. Its IUPAC name is [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
PubChem CID135243008
Molecular FormulaC10H20N4O7S
Molecular Weight340.36 g/mol
Exact Mass340.11
IUPAC Name[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
SMILESCCN1C(=O)N(OS(=O)(=O)O)CC[C@H]1C(=O)NOC[C@H](C)N
InChIInChI=1S/C10H20N4O7S/c1-3-13-8(9(15)12-20-6-7(2)11)4-5-14(10(13)16)21-22(17,18)19/h7-8H,3-6,11H2,1-2H3,(H,12,15)(H,17,18,19)/t7-,8-/m0/s1
InChIKeyXSPQXDMPWDZJLA-YUMQZZPRSA-N
XLogP-1.37
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate
CID 138718953
(4S)-3-ethyl-N-methoxy-2-oxo-1-phenylmethoxy-1,3-diazinane-4-carboxamide
CID 135242988
[(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
CID 158570982
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
[(2S,5R)-2-[(2-methyl-3-propylsulfanylpropoxy)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 121486574
tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 126722836
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-2-carboxamide
CID 115410256
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
CID 161036742
CID 161036742
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
CID 126760525

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
The IUPAC name of [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate (CID 135243008) is [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate.
What is the SMILES notation for [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
The canonical SMILES for [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate is CCN1C(=O)N(OS(=O)(=O)O)CC[C@H]1C(=O)NOC[C@H](C)N.
What is the InChIKey of [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
The InChIKey is XSPQXDMPWDZJLA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N4O7S/c1-3-13-8(9(15)12-20-6-7(2)11)4-5-14(10(13)16)21-22(17,18)19/h7-8H,3-6,11H2,1-2H3,(H,12,15)(H,17,18,19)/t7-,8-/m0/s1.
What are the key properties of [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate has a molecular weight of 340.36 g/mol, XLogP of -1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate is sourced from PubChem (CID 135243008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).