trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate

C11H13ClN2O3 — CID 140931086

IUPACtrideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate
SMILES[2H]c1c([2H])c(C(=O)C([2H])([2H])[C@]([2H])(N)C(=O)OC([2H])([2H])[2H])c(N)c([2H])c1Cl
InChIInChI=1S/C11H13ClN2O3/c1-17-11(16)9(14)5-10(15)7-3-2-6(12)4-8(7)13/h2-4,9H,5,13-14H2,1H3/t9-/m0/s1/i1D3,2D,3D,4D,5D2,9D
InChIKeySGYRYLNTNSTGMM-UCGMBLLASA-N
MW265.74 g/mol
LogP1.00
Rot. Bonds5

About trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate

trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate (PubChem CID 140931086) has the molecular formula C11H13ClN2O3 and a molecular weight of 265.74 g/mol. Its IUPAC name is trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate.

Molecular Properties

Compound Nametrideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate
PubChem CID140931086
Molecular FormulaC11H13ClN2O3
Molecular Weight265.74 g/mol
Exact Mass265.12
IUPAC Nametrideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate
SMILES[2H]c1c([2H])c(C(=O)C([2H])([2H])[C@]([2H])(N)C(=O)OC([2H])([2H])[2H])c(N)c([2H])c1Cl
InChIInChI=1S/C11H13ClN2O3/c1-17-11(16)9(14)5-10(15)7-3-2-6(12)4-8(7)13/h2-4,9H,5,13-14H2,1H3/t9-/m0/s1/i1D3,2D,3D,4D,5D2,9D
InChIKeySGYRYLNTNSTGMM-UCGMBLLASA-N
XLogP1.00
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate?
The IUPAC name of trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate (CID 140931086) is trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate.
What is the SMILES notation for trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate?
The canonical SMILES for trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate is [2H]c1c([2H])c(C(=O)C([2H])([2H])[C@]([2H])(N)C(=O)OC([2H])([2H])[2H])c(N)c([2H])c1Cl.
What is the InChIKey of trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate?
The InChIKey is SGYRYLNTNSTGMM-UCGMBLLASA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-17-11(16)9(14)5-10(15)7-3-2-6(12)4-8(7)13/h2-4,9H,5,13-14H2,1H3/t9-/m0/s1/i1D3,2D,3D,4D,5D2,9D.
What are the key properties of trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate?
trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate has a molecular weight of 265.74 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate is sourced from PubChem (CID 140931086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).