2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

C17H25N5O3 — CID 164664422

IUPAC2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2C[C@@H](CN3CCN(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C17H25N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14-15,20H,5-11H2,(H3,18,19)(H,23,24)/t14-,15?/m0/s1
InChIKeyJQGYHDKIPGAUTK-MLCCFXAWSA-N
MW347.42 g/mol
LogP0.01
Rot. Bonds6

About 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 164664422) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID164664422
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2C[C@@H](CN3CCN(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C17H25N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14-15,20H,5-11H2,(H3,18,19)(H,23,24)/t14-,15?/m0/s1
InChIKeyJQGYHDKIPGAUTK-MLCCFXAWSA-N
XLogP0.01
TPSA114.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 164664422) is 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C2C[C@@H](CN3CCN(CC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is JQGYHDKIPGAUTK-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H25N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14-15,20H,5-11H2,(H3,18,19)(H,23,24)/t14-,15?/m0/s1.
What are the key properties of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 164664422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).