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

C20H24N4O4 — CID 20595980

IUPAC2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1cncn1Cc1ccc(C#N)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-13(2)7-17(19(25)26)23-18(20(27)28)8-16-10-22-12-24(16)11-15-5-3-14(9-21)4-6-15/h3-6,10,12-13,17-18,23H,7-8,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCWVCYWDQDMEKRB-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.89
Rot. Bonds10

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

2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 20595980) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID20595980
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1cncn1Cc1ccc(C#N)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-13(2)7-17(19(25)26)23-18(20(27)28)8-16-10-22-12-24(16)11-15-5-3-14(9-21)4-6-15/h3-6,10,12-13,17-18,23H,7-8,11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCWVCYWDQDMEKRB-UHFFFAOYSA-N
XLogP1.89
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 20595980) is 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1cncn1Cc1ccc(C#N)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is CWVCYWDQDMEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(2)7-17(19(25)26)23-18(20(27)28)8-16-10-22-12-24(16)11-15-5-3-14(9-21)4-6-15/h3-6,10,12-13,17-18,23H,7-8,11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 384.44 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 20595980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).