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

C17H23N5O3 — CID 164885961

IUPAC2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C17H23N5O3/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/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1
InChIKeyPVEFTZIPFNAHCU-AWEZNQCLSA-N
MW345.40 g/mol
LogP0.17
Rot. Bonds6

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

2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 164885961) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID164885961
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C17H23N5O3/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/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1
InChIKeyPVEFTZIPFNAHCU-AWEZNQCLSA-N
XLogP0.17
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.17
H-Bond Donors ≤ 53
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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Related Compounds

(2R)-1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44359545
2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 164885967
1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidine-2-carboxylic acid
CID 49824214
2-[4-[[3-[4-[2-(2-Fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119037
2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid
CID 164664417
2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164664421
2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164664422
(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
CID 164885956
2-[4-[[3-[4-[4-(2-Fluorophenyl)piperidine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9870882
(R)-1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-2-carboxylic acid; TFA
CID 44359546
Fluoro 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]acetate
CID 141863664
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9798261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 164885961) is 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is PVEFTZIPFNAHCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O3/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/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 164885961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).