3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C19H24N6O4 — CID 22006514

IUPAC3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)c1cccnc1
InChIInChI=1S/C19H24N6O4/c26-17(27)11-15(13-4-3-6-20-12-13)24-18(28)16-10-14(29-25-16)5-1-2-7-21-19-22-8-9-23-19/h3-4,6,8-9,12,14-15H,1-2,5,7,10-11H2,(H,24,28)(H,26,27)(H2,21,22,23)
InChIKeyKFMCGEXTUUJHBK-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.86
Rot. Bonds11

About 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22006514) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22006514
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)c1cccnc1
InChIInChI=1S/C19H24N6O4/c26-17(27)11-15(13-4-3-6-20-12-13)24-18(28)16-10-14(29-25-16)5-1-2-7-21-19-22-8-9-23-19/h3-4,6,8-9,12,14-15H,1-2,5,7,10-11H2,(H,24,28)(H,26,27)(H2,21,22,23)
InChIKeyKFMCGEXTUUJHBK-UHFFFAOYSA-N
XLogP1.86
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10127084
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11799328
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
CID 22268602
3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 22268467
3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10182975
3,4-diamino-4-pyridin-3-ylbutanoic acid
CID 116942862
2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 22006497
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid
CID 70246598

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22006514) is 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)c1cccnc1.
What is the InChIKey of 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is KFMCGEXTUUJHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c26-17(27)11-15(13-4-3-6-20-12-13)24-18(28)16-10-14(29-25-16)5-1-2-7-21-19-22-8-9-23-19/h3-4,6,8-9,12,14-15H,1-2,5,7,10-11H2,(H,24,28)(H,26,27)(H2,21,22,23).
What are the key properties of 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 400.44 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22006514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).