2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid

C19H22Cl2IN3O4 — CID 155284302

IUPAC2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C(=O)O)C(I)Cc1cncn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H22Cl2IN3O4/c1-11(2)3-16(18(26)27)25(19(28)29)17(22)7-15-8-23-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17H,3,7,9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQUHRZEKZESZVDV-UHFFFAOYSA-N
MW554.21 g/mol
LogP5.02
Rot. Bonds9

About 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid (PubChem CID 155284302) has the molecular formula C19H22Cl2IN3O4 and a molecular weight of 554.21 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid
PubChem CID155284302
Molecular FormulaC19H22Cl2IN3O4
Molecular Weight554.21 g/mol
Exact Mass553.00
IUPAC Name2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(C(=O)O)C(I)Cc1cncn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H22Cl2IN3O4/c1-11(2)3-16(18(26)27)25(19(28)29)17(22)7-15-8-23-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17H,3,7,9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQUHRZEKZESZVDV-UHFFFAOYSA-N
XLogP5.02
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.21
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid (CID 155284302) is 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(C(=O)O)C(I)Cc1cncn1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid?
The InChIKey is QUHRZEKZESZVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2IN3O4/c1-11(2)3-16(18(26)27)25(19(28)29)17(22)7-15-8-23-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17H,3,7,9H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid has a molecular weight of 554.21 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-iodoethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155284302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).