cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

C18H23N3O2 — CID 71183684

IUPACcis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESCC[C@H](CN)C[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C18H23N3O2/c1-2-13(10-19)8-14-9-18(14,17(22)23)16-11-21(12-20-16)15-6-4-3-5-7-15/h3-7,11-14H,2,8-10,19H2,1H3,(H,22,23)/t13-,14-,18+/m0/s1
InChIKeyAUTWIRMPGHMXAD-SUNYJGFJSA-N
MW313.40 g/mol
LogP2.59
Rot. Bonds7

About cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 71183684) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID71183684
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namecis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESCC[C@H](CN)C[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C18H23N3O2/c1-2-13(10-19)8-14-9-18(14,17(22)23)16-11-21(12-20-16)15-6-4-3-5-7-15/h3-7,11-14H,2,8-10,19H2,1H3,(H,22,23)/t13-,14-,18+/m0/s1
InChIKeyAUTWIRMPGHMXAD-SUNYJGFJSA-N
XLogP2.59
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 71183684) is cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is CC[C@H](CN)C[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1.
What is the InChIKey of cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is AUTWIRMPGHMXAD-SUNYJGFJSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-13(10-19)8-14-9-18(14,17(22)23)16-11-21(12-20-16)15-6-4-3-5-7-15/h3-7,11-14H,2,8-10,19H2,1H3,(H,22,23)/t13-,14-,18+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2S)-2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71183684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).