[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C10H9Cl3N4O4 — CID 7633740

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)NC(N)=O
InChIInChI=1S/C10H9Cl3N4O4/c1-2(8(18)17-10(15)20)21-9(19)6-3(11)5(14)4(12)7(13)16-6/h2H,1H3,(H2,14,16)(H3,15,17,18,20)/t2-/m0/s1
InChIKeyQBRMVHYKSKTHIX-REOHCLBHSA-N
MW355.57 g/mol
LogP1.36
Rot. Bonds3

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 7633740) has the molecular formula C10H9Cl3N4O4 and a molecular weight of 355.57 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID7633740
Molecular FormulaC10H9Cl3N4O4
Molecular Weight355.57 g/mol
Exact Mass353.97
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)NC(N)=O
InChIInChI=1S/C10H9Cl3N4O4/c1-2(8(18)17-10(15)20)21-9(19)6-3(11)5(14)4(12)7(13)16-6/h2H,1H3,(H2,14,16)(H3,15,17,18,20)/t2-/m0/s1
InChIKeyQBRMVHYKSKTHIX-REOHCLBHSA-N
XLogP1.36
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 7633740) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is C[C@H](OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is QBRMVHYKSKTHIX-REOHCLBHSA-N. The full InChI is InChI=1S/C10H9Cl3N4O4/c1-2(8(18)17-10(15)20)21-9(19)6-3(11)5(14)4(12)7(13)16-6/h2H,1H3,(H2,14,16)(H3,15,17,18,20)/t2-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 355.57 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7633740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).