cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

C17H21N3O2 — CID 71184044

IUPACcis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESC[C@H](CN)C[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C17H21N3O2/c1-12(9-18)7-13-8-17(13,16(21)22)15-10-20(11-19-15)14-5-3-2-4-6-14/h2-6,10-13H,7-9,18H2,1H3,(H,21,22)/t12-,13-,17+/m0/s1
InChIKeyTYNKRGKXUGBUBH-GDZNZVCISA-N
MW299.37 g/mol
LogP2.20
Rot. Bonds6

About cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 71184044) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID71184044
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namecis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESC[C@H](CN)C[C@H]1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C17H21N3O2/c1-12(9-18)7-13-8-17(13,16(21)22)15-10-20(11-19-15)14-5-3-2-4-6-14/h2-6,10-13H,7-9,18H2,1H3,(H,21,22)/t12-,13-,17+/m0/s1
InChIKeyTYNKRGKXUGBUBH-GDZNZVCISA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(6-Amino-pyridin-3-yl)-2-(1-butyl-1H-imidazol-4-yl)-propionic acid
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3-(6-Amino-pyridin-3-yl)-2-(1-methyl-1H-imidazol-4-yl)-propionic acid
CID 9942902
3-(6-Amino-pyridin-3-yl)-2-(1-isopropyl-1H-imidazol-4-yl)-propionic acid
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3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4-yl)-propionic acid
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3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-imidazol-4-yl]-propionic acid
CID 9926432
2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid
CID 10465893
3-(6-Amino-pyridin-3-yl)-2-[1-(4-methyl-pentyl)-1H-imidazol-4-yl]-propionic acid
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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 71184044) is cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is C[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)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is TYNKRGKXUGBUBH-GDZNZVCISA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(9-18)7-13-8-17(13,16(21)22)15-10-20(11-19-15)14-5-3-2-4-6-14/h2-6,10-13H,7-9,18H2,1H3,(H,21,22)/t12-,13-,17+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(2S)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.20, 6 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)-3-amino-2-methylpropyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71184044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).