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

C16H22N4O5 — CID 67753183

IUPAC2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)O)ON2)ccc1C(=O)OCCCC
InChIInChI=1S/C16H22N4O5/c1-2-3-6-24-16(23)10-4-5-11(19-14(10)15(17)18)12-7-9(25-20-12)8-13(21)22/h4-5,9,12,20H,2-3,6-8H2,1H3,(H3,17,18)(H,21,22)
InChIKeyZDNMPVXGQRZIHD-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.13
Rot. Bonds8

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

2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid (PubChem CID 67753183) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid
PubChem CID67753183
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid
SMILES[H]/N=C(\N)c1nc(C2CC(CC(=O)O)ON2)ccc1C(=O)OCCCC
InChIInChI=1S/C16H22N4O5/c1-2-3-6-24-16(23)10-4-5-11(19-14(10)15(17)18)12-7-9(25-20-12)8-13(21)22/h4-5,9,12,20H,2-3,6-8H2,1H3,(H3,17,18)(H,21,22)
InChIKeyZDNMPVXGQRZIHD-UHFFFAOYSA-N
XLogP1.13
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid (CID 67753183) is 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid is [H]/N=C(\N)c1nc(C2CC(CC(=O)O)ON2)ccc1C(=O)OCCCC.
What is the InChIKey of 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid?
The InChIKey is ZDNMPVXGQRZIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-2-3-6-24-16(23)10-4-5-11(19-14(10)15(17)18)12-7-9(25-20-12)8-13(21)22/h4-5,9,12,20H,2-3,6-8H2,1H3,(H3,17,18)(H,21,22).
What are the key properties of 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid?
2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid has a molecular weight of 350.38 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-butoxycarbonyl-6-carbamimidoyl-2-pyridinyl)-1,2-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 67753183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).