2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid

C17H22N4O5 — CID 22144046

IUPAC2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Oc1cccnc1)C(=O)O
InChIInChI=1S/C17H22N4O5/c1-12(2)8-15(16(22)23)20(17(24)25)7-5-13-9-19-11-21(13)26-14-4-3-6-18-10-14/h3-4,6,9-12,15H,5,7-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZPDTZOKAWUYELN-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.14
Rot. Bonds9

About 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 22144046) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID22144046
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Oc1cccnc1)C(=O)O
InChIInChI=1S/C17H22N4O5/c1-12(2)8-15(16(22)23)20(17(24)25)7-5-13-9-19-11-21(13)26-14-4-3-6-18-10-14/h3-4,6,9-12,15H,5,7-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZPDTZOKAWUYELN-UHFFFAOYSA-N
XLogP2.14
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid (CID 22144046) is 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1cncn1Oc1cccnc1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is ZPDTZOKAWUYELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-12(2)8-15(16(22)23)20(17(24)25)7-5-13-9-19-11-21(13)26-14-4-3-6-18-10-14/h3-4,6,9-12,15H,5,7-8H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 362.39 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-(3-pyridin-3-yloxyimidazol-4-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22144046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).