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

C19H23F2N3O4 — CID 70086624

IUPAC2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-11(2)3-16(19(27)28)23-7-15(18(25)26)17-8-22-10-24(17)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,15-16,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyOUPOIERHMJZPKQ-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.47
Rot. Bonds10

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

2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70086624) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70086624
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-11(2)3-16(19(27)28)23-7-15(18(25)26)17-8-22-10-24(17)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,15-16,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyOUPOIERHMJZPKQ-UHFFFAOYSA-N
XLogP2.47
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 70086624) is 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1cncn1Cc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is OUPOIERHMJZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-11(2)3-16(19(27)28)23-7-15(18(25)26)17-8-22-10-24(17)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,15-16,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 395.41 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[3-[(3,5-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70086624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).