(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid

C14H16N4O8 — CID 169443707

IUPAC(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
SMILES[2H]C([2H])([2H])Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1CCN2C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H16N4O8/c1-26-13-7-4-5-16(11(19)3-2-8(15)14(20)21)12(7)9(17(22)23)6-10(13)18(24)25/h6,8H,2-5,15H2,1H3,(H,20,21)/t8-/m0/s1/i1D3
InChIKeySYNWQVVPBORTQE-TUWYYBGVSA-N
MW371.32 g/mol
LogP0.59
Rot. Bonds8

About (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid (PubChem CID 169443707) has the molecular formula C14H16N4O8 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
PubChem CID169443707
Molecular FormulaC14H16N4O8
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
SMILES[2H]C([2H])([2H])Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1CCN2C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H16N4O8/c1-26-13-7-4-5-16(11(19)3-2-8(15)14(20)21)12(7)9(17(22)23)6-10(13)18(24)25/h6,8H,2-5,15H2,1H3,(H,20,21)/t8-/m0/s1/i1D3
InChIKeySYNWQVVPBORTQE-TUWYYBGVSA-N
XLogP0.59
TPSA179.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid (CID 169443707) is (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid is [2H]C([2H])([2H])Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1CCN2C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid?
The InChIKey is SYNWQVVPBORTQE-TUWYYBGVSA-N. The full InChI is InChI=1S/C14H16N4O8/c1-26-13-7-4-5-16(11(19)3-2-8(15)14(20)21)12(7)9(17(22)23)6-10(13)18(24)25/h6,8H,2-5,15H2,1H3,(H,20,21)/t8-/m0/s1/i1D3.
What are the key properties of (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid has a molecular weight of 371.32 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[5,7-dinitro-4-(trideuteriomethoxy)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 169443707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).