2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid

C20H26ClN3O3 — CID 142141684

IUPAC2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(=O)C(Cc1cn(Cc2ccc(Cl)cc2)cn1)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H26ClN3O3/c1-13(2)8-19(20(26)27)23-18(14(3)25)9-17-11-24(12-22-17)10-15-4-6-16(21)7-5-15/h4-7,11-13,18-19,23H,8-10H2,1-3H3,(H,26,27)
InChIKeyHFTFSGUPEYXUCD-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.17
Rot. Bonds10

About 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid

2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 142141684) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid
PubChem CID142141684
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(=O)C(Cc1cn(Cc2ccc(Cl)cc2)cn1)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H26ClN3O3/c1-13(2)8-19(20(26)27)23-18(14(3)25)9-17-11-24(12-22-17)10-15-4-6-16(21)7-5-15/h4-7,11-13,18-19,23H,8-10H2,1-3H3,(H,26,27)
InChIKeyHFTFSGUPEYXUCD-UHFFFAOYSA-N
XLogP3.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid (CID 142141684) is 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid is CC(=O)C(Cc1cn(Cc2ccc(Cl)cc2)cn1)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is HFTFSGUPEYXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-13(2)8-19(20(26)27)23-18(14(3)25)9-17-11-24(12-22-17)10-15-4-6-16(21)7-5-15/h4-7,11-13,18-19,23H,8-10H2,1-3H3,(H,26,27).
What are the key properties of 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid?
2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 391.90 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-3-oxobutan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 142141684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).