[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C12H15Cl3N3O3+ — CID 7633615

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C12H14Cl3N3O3/c1-3-5(2)17-6(19)4-21-12(20)10-7(13)9(16)8(14)11(15)18-10/h5H,3-4H2,1-2H3,(H2,16,18)(H,17,19)/p+1/t5-/m1/s1
InChIKeySYCBLGHQKIQFTF-RXMQYKEDSA-O
MW355.63 g/mol
LogP2.11
Rot. Bonds5

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 7633615) has the molecular formula C12H15Cl3N3O3+ and a molecular weight of 355.63 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID7633615
Molecular FormulaC12H15Cl3N3O3+
Molecular Weight355.63 g/mol
Exact Mass354.02
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C12H14Cl3N3O3/c1-3-5(2)17-6(19)4-21-12(20)10-7(13)9(16)8(14)11(15)18-10/h5H,3-4H2,1-2H3,(H2,16,18)(H,17,19)/p+1/t5-/m1/s1
InChIKeySYCBLGHQKIQFTF-RXMQYKEDSA-O
XLogP2.11
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.63
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(propylamino)ethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7633656
[2-(butan-2-ylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4002610
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61320652
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 11909744
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 7633615) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is SYCBLGHQKIQFTF-RXMQYKEDSA-O. The full InChI is InChI=1S/C12H14Cl3N3O3/c1-3-5(2)17-6(19)4-21-12(20)10-7(13)9(16)8(14)11(15)18-10/h5H,3-4H2,1-2H3,(H2,16,18)(H,17,19)/p+1/t5-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 355.63 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7633615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).