methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate

C15H16N4O6 — CID 140856412

IUPACmethyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate
SMILES[2H]C([2H])(C(=O)OC)C([2H])([2H])[C@@]([2H])(C(N)=O)n1c(C)nc2cccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C15H16N4O6/c1-8-17-9-4-3-5-10(19(23)24)13(9)15(22)18(8)11(14(16)21)6-7-12(20)25-2/h3-5,11H,6-7H2,1-2H3,(H2,16,21)/t11-/m0/s1/i6D2,7D2,11D
InChIKeyDYOMEXJYASUGCP-FOKSHZCJSA-N
MW353.35 g/mol
LogP0.59
Rot. Bonds6

About methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate

methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate (PubChem CID 140856412) has the molecular formula C15H16N4O6 and a molecular weight of 353.35 g/mol. Its IUPAC name is methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate
PubChem CID140856412
Molecular FormulaC15H16N4O6
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Namemethyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate
SMILES[2H]C([2H])(C(=O)OC)C([2H])([2H])[C@@]([2H])(C(N)=O)n1c(C)nc2cccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C15H16N4O6/c1-8-17-9-4-3-5-10(19(23)24)13(9)15(22)18(8)11(14(16)21)6-7-12(20)25-2/h3-5,11H,6-7H2,1-2H3,(H2,16,21)/t11-/m0/s1/i6D2,7D2,11D
InChIKeyDYOMEXJYASUGCP-FOKSHZCJSA-N
XLogP0.59
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144586036
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089
(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 90336474
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
ethyl 2-(9-nitro-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetate
CID 11516092
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
CID 167448645
ethane;3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144585990
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653327
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157439553
methyl 2-(2-nitrophenyl)acetate
CID 520464
4-bromo-2-methyl-5-nitroquinazoline
CID 106584479

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate (CID 140856412) is methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate is [2H]C([2H])(C(=O)OC)C([2H])([2H])[C@@]([2H])(C(N)=O)n1c(C)nc2cccc([N+](=O)[O-])c2c1=O.
What is the InChIKey of methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate?
The InChIKey is DYOMEXJYASUGCP-FOKSHZCJSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-8-17-9-4-3-5-10(19(23)24)13(9)15(22)18(8)11(14(16)21)6-7-12(20)25-2/h3-5,11H,6-7H2,1-2H3,(H2,16,21)/t11-/m0/s1/i6D2,7D2,11D.
What are the key properties of methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate?
methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate has a molecular weight of 353.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate is sourced from PubChem (CID 140856412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).