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

C16H22N4O5 — CID 54339178

IUPAC2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1cc(C2CC(CC(=O)O)ON2)cnc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O5/c1-16(2,3)24-15(23)13-10(14(17)18)4-8(7-19-13)11-5-9(25-20-11)6-12(21)22/h4,7,9,11,20H,5-6H2,1-3H3,(H3,17,18)(H,21,22)
InChIKeyTXSIDWQRGHLGTE-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.13
Rot. Bonds5

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

2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid (PubChem CID 54339178) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
PubChem CID54339178
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1cc(C2CC(CC(=O)O)ON2)cnc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O5/c1-16(2,3)24-15(23)13-10(14(17)18)4-8(7-19-13)11-5-9(25-20-11)6-12(21)22/h4,7,9,11,20H,5-6H2,1-3H3,(H3,17,18)(H,21,22)
InChIKeyTXSIDWQRGHLGTE-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 3-carbamimidoyl-5-[5-(2-methoxy-2-oxoethyl)-1,2-oxazolidin-3-yl]pyridine-2-carboxylate
CID 53704254
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
2-[3-[6-Carbamimidoyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
CID 54286664
2-[3-[4-Carbamimidoyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid
CID 57109332
2-[3-(5-Butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid
CID 67753183
Lithium 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetate
CID 70282185
2-Amino-3-hydroxy-3-[5-(methoxycarbonyl)pyridin-2-yl]propanoic acid
CID 165658272
4-amino-4-[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]butanoic acid
CID 165707906
Methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate
CID 170828696
Methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate
CID 171858616
Methyl 5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylpyridine-2-carboxylate
CID 171866774

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid (CID 54339178) is 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid is [H]/N=C(\N)c1cc(C2CC(CC(=O)O)ON2)cnc1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
The InChIKey is TXSIDWQRGHLGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-16(2,3)24-15(23)13-10(14(17)18)4-8(7-19-13)11-5-9(25-20-11)6-12(21)22/h4,7,9,11,20H,5-6H2,1-3H3,(H3,17,18)(H,21,22).
What are the key properties of 2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid?
2-[3-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-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-[5-carbamimidoyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-1,2-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 54339178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).