2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid

C19H23F2N3O5 — CID 22143842

IUPAC2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCn1ccn(Cc2cc(F)cc(F)c2)c1=O)C(=O)O
InChIInChI=1S/C19H23F2N3O5/c1-12(2)7-16(17(25)26)24(19(28)29)6-5-22-3-4-23(18(22)27)11-13-8-14(20)10-15(21)9-13/h3-4,8-10,12,16H,5-7,11H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyDHQKYALDDODCCJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.46
Rot. Bonds9

About 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143842) has the molecular formula C19H23F2N3O5 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143842
Molecular FormulaC19H23F2N3O5
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCn1ccn(Cc2cc(F)cc(F)c2)c1=O)C(=O)O
InChIInChI=1S/C19H23F2N3O5/c1-12(2)7-16(17(25)26)24(19(28)29)6-5-22-3-4-23(18(22)27)11-13-8-14(20)10-15(21)9-13/h3-4,8-10,12,16H,5-7,11H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyDHQKYALDDODCCJ-UHFFFAOYSA-N
XLogP2.46
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid (CID 22143842) is 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCn1ccn(Cc2cc(F)cc(F)c2)c1=O)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is DHQKYALDDODCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O5/c1-12(2)7-16(17(25)26)24(19(28)29)6-5-22-3-4-23(18(22)27)11-13-8-14(20)10-15(21)9-13/h3-4,8-10,12,16H,5-7,11H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 411.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).