(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid

C23H33N3O3 — CID 59100889

IUPAC(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
SMILESCC(=O)C(CC(C)C)N[C@@H](Cc1cncn1Cc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C23H33N3O3/c1-15(2)10-21(17(5)27)25-22(23(28)29)11-20-12-24-14-26(20)13-18-6-8-19(9-7-18)16(3)4/h6-9,12,14-16,21-22,25H,10-11,13H2,1-5H3,(H,28,29)/t21?,22-/m0/s1
InChIKeyOOMPCTWIFNFVLG-KEKNWZKVSA-N
MW399.54 g/mol
LogP3.64
Rot. Bonds11

About (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid

(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid (PubChem CID 59100889) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
PubChem CID59100889
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
SMILESCC(=O)C(CC(C)C)N[C@@H](Cc1cncn1Cc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C23H33N3O3/c1-15(2)10-21(17(5)27)25-22(23(28)29)11-20-12-24-14-26(20)13-18-6-8-19(9-7-18)16(3)4/h6-9,12,14-16,21-22,25H,10-11,13H2,1-5H3,(H,28,29)/t21?,22-/m0/s1
InChIKeyOOMPCTWIFNFVLG-KEKNWZKVSA-N
XLogP3.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
CID 59100989
(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-[[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
methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 23573212
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
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)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid (CID 59100889) is (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid is CC(=O)C(CC(C)C)N[C@@H](Cc1cncn1Cc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid?
The InChIKey is OOMPCTWIFNFVLG-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-15(2)10-21(17(5)27)25-22(23(28)29)11-20-12-24-14-26(20)13-18-6-8-19(9-7-18)16(3)4/h6-9,12,14-16,21-22,25H,10-11,13H2,1-5H3,(H,28,29)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid?
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid has a molecular weight of 399.54 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 59100889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).