2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid

C16H22N4O5 — CID 54286664

IUPAC2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)O)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O5/c1-16(2,3)24-15(23)9-4-5-10(19-13(9)14(17)18)11-6-8(25-20-11)7-12(21)22/h4-5,8,11,20H,6-7H2,1-3H3,(H3,17,18)(H,21,22)
InChIKeyRUOULPZDMUWPJD-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.13
Rot. Bonds5

About 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid

2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid (PubChem CID 54286664) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
PubChem CID54286664
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)O)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O5/c1-16(2,3)24-15(23)9-4-5-10(19-13(9)14(17)18)11-6-8(25-20-11)7-12(21)22/h4-5,8,11,20H,6-7H2,1-3H3,(H3,17,18)(H,21,22)
InChIKeyRUOULPZDMUWPJD-UHFFFAOYSA-N
XLogP1.13
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-carbamimidoyl-3-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-2-carboxylate
CID 53749100
Tert-butyl 4-carbamimidoyl-2-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 53830596
tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate
CID 54264450
2-[3-[5-Carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
CID 54339178
Tert-butyl 2-carbamimidoyl-6-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 54376718
tert-butyl 2-carbamimidoyl-6-[(3S,5R)-5-(2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
CID 57033436
2-[3-[4-Carbamimidoyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
CID 57109332
3-Tert-butoxycarbonyl-aminomethyl-6-(2-cyclohexyl-ethyl)-pyridine
CID 66706945
2-[3-(5-Butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid
CID 67753183
2-Amino-1-(5-ethoxycarbonyl-6-methyl-2-pyridinyl)cyclopentane-1-carboxylic acid
CID 68878369
Tert-butyl 2-carbamimidoyl-6-(5-propanoyloxy-4,5-dihydro-1,2-oxazol-3-yl)pyridine-3-carboxylate
CID 70068824
Lithium 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetate
CID 70070794

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid (CID 54286664) is 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid is [H]/N=C(\N)c1nc(C2CC(CC(=O)O)ON2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
The InChIKey is RUOULPZDMUWPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-16(2,3)24-15(23)9-4-5-10(19-13(9)14(17)18)11-6-8(25-20-11)7-12(21)22/h4-5,8,11,20H,6-7H2,1-3H3,(H3,17,18)(H,21,22).
What are the key properties of 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid has a molecular weight of 350.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 54286664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).