(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid

C20H25Cl2N3O3 — CID 59100989

IUPAC(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
SMILESCC(=O)C(CC(C)C)N[C@@H](Cc1cncn1Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C20H25Cl2N3O3/c1-12(2)7-18(13(3)26)24-19(20(27)28)8-14-9-23-11-25(14)10-15-16(21)5-4-6-17(15)22/h4-6,9,11-12,18-19,24H,7-8,10H2,1-3H3,(H,27,28)/t18?,19-/m0/s1
InChIKeyIEMQYSYRCCSFAV-GGYWPGCISA-N
MW426.34 g/mol
LogP3.83
Rot. Bonds10

About (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid

(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid (PubChem CID 59100989) has the molecular formula C20H25Cl2N3O3 and a molecular weight of 426.34 g/mol. Its IUPAC name is (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
PubChem CID59100989
Molecular FormulaC20H25Cl2N3O3
Molecular Weight426.34 g/mol
Exact Mass425.13
IUPAC Name(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
SMILESCC(=O)C(CC(C)C)N[C@@H](Cc1cncn1Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C20H25Cl2N3O3/c1-12(2)7-18(13(3)26)24-19(20(27)28)8-14-9-23-11-25(14)10-15-16(21)5-4-6-17(15)22/h4-6,9,11-12,18-19,24H,7-8,10H2,1-3H3,(H,27,28)/t18?,19-/m0/s1
InChIKeyIEMQYSYRCCSFAV-GGYWPGCISA-N
XLogP3.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid (CID 59100989) is (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid is CC(=O)C(CC(C)C)N[C@@H](Cc1cncn1Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid?
The InChIKey is IEMQYSYRCCSFAV-GGYWPGCISA-N. The full InChI is InChI=1S/C20H25Cl2N3O3/c1-12(2)7-18(13(3)26)24-19(20(27)28)8-14-9-23-11-25(14)10-15-16(21)5-4-6-17(15)22/h4-6,9,11-12,18-19,24H,7-8,10H2,1-3H3,(H,27,28)/t18?,19-/m0/s1.
What are the key properties of (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid?
(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid has a molecular weight of 426.34 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid is sourced from PubChem (CID 59100989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).