3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid

C16H21N5O4 — CID 18321664

IUPAC3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NCCC(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21N5O4/c17-16(18)11-1-3-12(4-2-11)21-8-7-20(10-14(21)23)9-13(22)19-6-5-15(24)25/h1-4H,5-10H2,(H3,17,18)(H,19,22)(H,24,25)
InChIKeyCXSVKZDKQJNTQD-UHFFFAOYSA-N
MW347.38 g/mol
LogP-0.79
Rot. Bonds7

About 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid

3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 18321664) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
PubChem CID18321664
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NCCC(=O)O)CC2=O)cc1
InChIInChI=1S/C16H21N5O4/c17-16(18)11-1-3-12(4-2-11)21-8-7-20(10-14(21)23)9-13(22)19-6-5-15(24)25/h1-4H,5-10H2,(H3,17,18)(H,19,22)(H,24,25)
InChIKeyCXSVKZDKQJNTQD-UHFFFAOYSA-N
XLogP-0.79
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid (CID 18321664) is 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(N2CCN(CC(=O)NCCC(=O)O)CC2=O)cc1.
What is the InChIKey of 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is CXSVKZDKQJNTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c17-16(18)11-1-3-12(4-2-11)21-8-7-20(10-14(21)23)9-13(22)19-6-5-15(24)25/h1-4H,5-10H2,(H3,17,18)(H,19,22)(H,24,25).
What are the key properties of 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 347.38 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 18321664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).