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

C19H24ClN3O4 — CID 22143790

IUPAC2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C19H24ClN3O4/c1-13(2)8-17(18(24)25)23(19(26)27)7-6-16-10-21-12-22(16)11-14-4-3-5-15(20)9-14/h3-5,9-10,12-13,17H,6-8,11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVYBNMHRUAJHBBU-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.61
Rot. Bonds9

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

2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143790) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143790
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C19H24ClN3O4/c1-13(2)8-17(18(24)25)23(19(26)27)7-6-16-10-21-12-22(16)11-14-4-3-5-15(20)9-14/h3-5,9-10,12-13,17H,6-8,11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVYBNMHRUAJHBBU-UHFFFAOYSA-N
XLogP3.61
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 22143790) is 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1cncn1Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is VYBNMHRUAJHBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-13(2)8-17(18(24)25)23(19(26)27)7-6-16-10-21-12-22(16)11-14-4-3-5-15(20)9-14/h3-5,9-10,12-13,17H,6-8,11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[carboxy-[2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[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 3.61, 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-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).