(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

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Related Compounds

(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 20595980
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoic acid
CID 10276063
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573106
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]propanoic acid
CID 58632940
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 23573212
2-[[1-cyclopentyloxy-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573096
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573103
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038

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).