5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C19H24ClN3O4 — CID 90732210

IUPAC5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(Cc1cncn1Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C19H24ClN3O4/c1-13(5-6-18(24)25)9-22-17(19(26)27)8-16-10-21-12-23(16)11-14-3-2-4-15(20)7-14/h2-4,7,10,12-13,17,22H,5-6,8-9,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyHPPOBLQVVTZPCX-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.67
Rot. Bonds11

About 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 90732210) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID90732210
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(Cc1cncn1Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C19H24ClN3O4/c1-13(5-6-18(24)25)9-22-17(19(26)27)8-16-10-21-12-23(16)11-14-3-2-4-15(20)7-14/h2-4,7,10,12-13,17,22H,5-6,8-9,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyHPPOBLQVVTZPCX-UHFFFAOYSA-N
XLogP2.67
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
(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-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 22143790
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573106
5-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]-2-(ethylamino)-3-methylhexanedioic acid
CID 67111559
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
(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
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889
2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421762
2-[[1-cyclopentyloxy-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573096

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 90732210) is 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(Cc1cncn1Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is HPPOBLQVVTZPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-13(5-6-18(24)25)9-22-17(19(26)27)8-16-10-21-12-23(16)11-14-3-2-4-15(20)7-14/h2-4,7,10,12-13,17,22H,5-6,8-9,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 393.87 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90732210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).