(1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

C17H21N3O2 — CID 129167955

IUPAC(1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-n2cnc([C@]3(C(=O)O)CC3CCCN)c2)c1
InChIInChI=1S/C17H21N3O2/c1-12-4-2-6-14(8-12)20-10-15(19-11-20)17(16(21)22)9-13(17)5-3-7-18/h2,4,6,8,10-11,13H,3,5,7,9,18H2,1H3,(H,21,22)/t13?,17-/m0/s1
InChIKeyKNJBSTOMRFFRLI-RUINGEJQSA-N
MW299.37 g/mol
LogP2.26
Rot. Bonds6

About (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

(1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 129167955) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID129167955
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-n2cnc([C@]3(C(=O)O)CC3CCCN)c2)c1
InChIInChI=1S/C17H21N3O2/c1-12-4-2-6-14(8-12)20-10-15(19-11-20)17(16(21)22)9-13(17)5-3-7-18/h2,4,6,8,10-11,13H,3,5,7,9,18H2,1H3,(H,21,22)/t13?,17-/m0/s1
InChIKeyKNJBSTOMRFFRLI-RUINGEJQSA-N
XLogP2.26
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 129167955) is (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is Cc1cccc(-n2cnc([C@]3(C(=O)O)CC3CCCN)c2)c1.
What is the InChIKey of (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is KNJBSTOMRFFRLI-RUINGEJQSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-4-2-6-14(8-12)20-10-15(19-11-20)17(16(21)22)9-13(17)5-3-7-18/h2,4,6,8,10-11,13H,3,5,7,9,18H2,1H3,(H,21,22)/t13?,17-/m0/s1.
What are the key properties of (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
(1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-aminopropyl)-1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).