2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid

C20H25Cl2N3O4 — CID 23573106

IUPAC2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
SMILESCOC(=O)C(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H25Cl2N3O4/c1-12(2)4-17(19(26)27)24-18(20(28)29-3)8-16-9-23-11-25(16)10-13-5-14(21)7-15(22)6-13/h5-7,9,11-12,17-18,24H,4,8,10H2,1-3H3,(H,26,27)
InChIKeyFHTHALVWEMITNR-UHFFFAOYSA-N
MW442.34 g/mol
LogP3.41
Rot. Bonds10

About 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid

2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 23573106) has the molecular formula C20H25Cl2N3O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
PubChem CID23573106
Molecular FormulaC20H25Cl2N3O4
Molecular Weight442.34 g/mol
Exact Mass441.12
IUPAC Name2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
SMILESCOC(=O)C(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H25Cl2N3O4/c1-12(2)4-17(19(26)27)24-18(20(28)29-3)8-16-9-23-11-25(16)10-13-5-14(21)7-15(22)6-13/h5-7,9,11-12,17-18,24H,4,8,10H2,1-3H3,(H,26,27)
InChIKeyFHTHALVWEMITNR-UHFFFAOYSA-N
XLogP3.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid (CID 23573106) is 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid is COC(=O)C(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is FHTHALVWEMITNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4/c1-12(2)4-17(19(26)27)24-18(20(28)29-3)8-16-9-23-11-25(16)10-13-5-14(21)7-15(22)6-13/h5-7,9,11-12,17-18,24H,4,8,10H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid?
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 442.34 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).