4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid

C19H21N3O3 — CID 54094815

IUPAC4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(CCNC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21N3O3/c20-19(21)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-12-22-17(23)9-10-18(24)25/h1-8H,9-12H2,(H3,20,21)(H,22,23)(H,24,25)
InChIKeyMWJLYVGHFABYIK-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.16
Rot. Bonds8

About 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 54094815) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID54094815
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(CCNC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H21N3O3/c20-19(21)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-12-22-17(23)9-10-18(24)25/h1-8H,9-12H2,(H3,20,21)(H,22,23)(H,24,25)
InChIKeyMWJLYVGHFABYIK-UHFFFAOYSA-N
XLogP2.16
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10687020
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 10247583
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 19376363
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid (CID 54094815) is 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(CCNC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is MWJLYVGHFABYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c20-19(21)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-12-22-17(23)9-10-18(24)25/h1-8H,9-12H2,(H3,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54094815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).