(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

C23H31Cl2N3O4 — CID 58632940

IUPAC(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
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31Cl2N3O4/c1-14(2)6-20(22(31)32-23(3,4)5)27-19(21(29)30)10-18-11-26-13-28(18)12-15-7-16(24)9-17(25)8-15/h7-9,11,13-14,19-20,27H,6,10,12H2,1-5H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyYYKXZXYICCDHFJ-PMACEKPBSA-N
MW484.42 g/mol
LogP4.58
Rot. Bonds10

About (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

(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 (PubChem CID 58632940) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58632940
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Name(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
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31Cl2N3O4/c1-14(2)6-20(22(31)32-23(3,4)5)27-19(21(29)30)10-18-11-26-13-28(18)12-15-7-16(24)9-17(25)8-15/h7-9,11,13-14,19-20,27H,6,10,12H2,1-5H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyYYKXZXYICCDHFJ-PMACEKPBSA-N
XLogP4.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573106
methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 23573212
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
2-[[1-cyclopentyloxy-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573096
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 20595980
(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
CID 59100989
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572931
2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid
CID 155284302
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is YYKXZXYICCDHFJ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31Cl2N3O4/c1-14(2)6-20(22(31)32-23(3,4)5)27-19(21(29)30)10-18-11-26-13-28(18)12-15-7-16(24)9-17(25)8-15/h7-9,11,13-14,19-20,27H,6,10,12H2,1-5H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.42 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).