3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid

C19H21N5O4 — CID 67849420

IUPAC3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCCC(=O)C(=O)Nc2ccncc2CCC(=O)O)cc1
InChIInChI=1S/C19H21N5O4/c20-18(21)12-1-4-14(5-2-12)23-10-8-16(25)19(28)24-15-7-9-22-11-13(15)3-6-17(26)27/h1-2,4-5,7,9,11,23H,3,6,8,10H2,(H3,20,21)(H,26,27)(H,22,24,28)
InChIKeyGZIGBPVVQHPYHJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.39
Rot. Bonds10

About 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid

3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid (PubChem CID 67849420) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid
PubChem CID67849420
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCCC(=O)C(=O)Nc2ccncc2CCC(=O)O)cc1
InChIInChI=1S/C19H21N5O4/c20-18(21)12-1-4-14(5-2-12)23-10-8-16(25)19(28)24-15-7-9-22-11-13(15)3-6-17(26)27/h1-2,4-5,7,9,11,23H,3,6,8,10H2,(H3,20,21)(H,26,27)(H,22,24,28)
InChIKeyGZIGBPVVQHPYHJ-UHFFFAOYSA-N
XLogP1.39
TPSA158.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
CID 82253267
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67839518
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 19957604
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851743
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 19376363
3-(3-fluoro-4-pyridinyl)propanoic acid
CID 84653318

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid (CID 67849420) is 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid is [H]/N=C(\N)c1ccc(NCCC(=O)C(=O)Nc2ccncc2CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid?
The InChIKey is GZIGBPVVQHPYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c20-18(21)12-1-4-14(5-2-12)23-10-8-16(25)19(28)24-15-7-9-22-11-13(15)3-6-17(26)27/h1-2,4-5,7,9,11,23H,3,6,8,10H2,(H3,20,21)(H,26,27)(H,22,24,28).
What are the key properties of 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid?
3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid has a molecular weight of 383.41 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4-carbamimidoylanilino)-2-oxobutanoyl]amino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 67849420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).