2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C19H23F2N3O4 — CID 22143871

IUPAC2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-12(2)8-16(18(25)26)24(19(27)28)7-6-14-9-22-11-23(14)10-13-4-3-5-15(20)17(13)21/h3-5,9,11-12,16H,6-8,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyIOFIQUKYNRATDS-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.23
Rot. Bonds9

About 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143871) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143871
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-12(2)8-16(18(25)26)24(19(27)28)7-6-14-9-22-11-23(14)10-13-4-3-5-15(20)17(13)21/h3-5,9,11-12,16H,6-8,10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyIOFIQUKYNRATDS-UHFFFAOYSA-N
XLogP3.23
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 22143871) is 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is IOFIQUKYNRATDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-12(2)8-16(18(25)26)24(19(27)28)7-6-14-9-22-11-23(14)10-13-4-3-5-15(20)17(13)21/h3-5,9,11-12,16H,6-8,10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 395.41 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).