5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid

C14H20N4O3 — CID 67663850

IUPAC5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(CN)(C(=O)O)C(=O)CCN)cc1
InChIInChI=1S/C14H20N4O3/c15-6-5-11(19)14(8-16,13(20)21)7-9-1-3-10(4-2-9)12(17)18/h1-4H,5-8,15-16H2,(H3,17,18)(H,20,21)
InChIKeyMVUXMQWVMOMGNY-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.54
Rot. Bonds8

About 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid

5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid (PubChem CID 67663850) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid
PubChem CID67663850
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(CN)(C(=O)O)C(=O)CCN)cc1
InChIInChI=1S/C14H20N4O3/c15-6-5-11(19)14(8-16,13(20)21)7-9-1-3-10(4-2-9)12(17)18/h1-4H,5-8,15-16H2,(H3,17,18)(H,20,21)
InChIKeyMVUXMQWVMOMGNY-UHFFFAOYSA-N
XLogP-0.54
TPSA156.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
benzenecarboximidamide;propanoic acid
CID 159833627
benzenecarboximidamide;(4-phenylphenyl)methanamine
CID 145327292
benzenecarboximidamide;sulfane
CID 172701796
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-prop-2-enylbenzenecarboximidamide
CID 67813760
2,2-dibenzylpropanediimidamide
CID 68501472
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
furan-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 157143973

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid?
The IUPAC name of 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid (CID 67663850) is 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid?
The canonical SMILES for 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid is [H]/N=C(\N)c1ccc(CC(CN)(C(=O)O)C(=O)CCN)cc1.
What is the InChIKey of 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid?
The InChIKey is MVUXMQWVMOMGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c15-6-5-11(19)14(8-16,13(20)21)7-9-1-3-10(4-2-9)12(17)18/h1-4H,5-8,15-16H2,(H3,17,18)(H,20,21).
What are the key properties of 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid?
5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid has a molecular weight of 292.34 g/mol, XLogP of -0.54, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid is sourced from PubChem (CID 67663850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).