3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid

C19H28N4O4 — CID 70118799

IUPAC3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2CC(CC3(O)CCN(CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C19H28N4O4/c20-18(21)14-3-1-13(2-4-14)16-11-15(27-22-16)12-19(26)6-9-23(10-7-19)8-5-17(24)25/h1-4,15-16,22,26H,5-12H2,(H3,20,21)(H,24,25)
InChIKeyLXGSWYHNUJGQKV-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.00
Rot. Bonds7

About 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid

3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid (PubChem CID 70118799) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
PubChem CID70118799
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2CC(CC3(O)CCN(CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C19H28N4O4/c20-18(21)14-3-1-13(2-4-14)16-11-15(27-22-16)12-19(26)6-9-23(10-7-19)8-5-17(24)25/h1-4,15-16,22,26H,5-12H2,(H3,20,21)(H,24,25)
InChIKeyLXGSWYHNUJGQKV-UHFFFAOYSA-N
XLogP1.00
TPSA131.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.00
H-Bond Donors ≤ 55
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

2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid
CID 54469646
5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane
CID 162196373
methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate
CID 57104446
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide
CID 59617177
(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid
CID 56976635
2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
CID 91231168
3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 19433667
(2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid
CID 70190563

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid (CID 70118799) is 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(C2CC(CC3(O)CCN(CCC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
The InChIKey is LXGSWYHNUJGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c20-18(21)14-3-1-13(2-4-14)16-11-15(27-22-16)12-19(26)6-9-23(10-7-19)8-5-17(24)25/h1-4,15-16,22,26H,5-12H2,(H3,20,21)(H,24,25).
What are the key properties of 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid is sourced from PubChem (CID 70118799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).