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

C18H23N3O2 — CID 118284829

IUPAC(1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESCCC(CN)CC1C[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-/m1/s1
InChIKeyAUTWIRMPGHMXAD-WTNGLUPJSA-N
MW313.40 g/mol
LogP2.59
Rot. Bonds7

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

(1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 118284829) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID118284829
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESCCC(CN)CC1C[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-/m1/s1
InChIKeyAUTWIRMPGHMXAD-WTNGLUPJSA-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

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Related Compounds

3-(6-Amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
CID 11702405
3-(6-Aminopyridin-3-yl)-2-(1-cyclopentyl-1H-imidazol-4-yl)propionic acid
CID 69252172
3-(6-Amino-5-methyl-pyridin-3-yl)-2-[1-(4-methyl-pentyl)-1H-imidazol-4-yl]-propionic acid
CID 44308370
3-(6-Amino-5-methyl-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-imidazol-4-yl]-propionic acid
CID 44308385
3-(6-Amino-pyridin-3-yl)-2-(1-ethyl-1H-imidazol-4-yl)-propionic acid
CID 9813856
3-(6-Amino-pyridin-3-yl)-2-(1-butyl-1H-imidazol-4-yl)-propionic acid
CID 9857137
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
CID 9943447
3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4-yl)-propionic acid
CID 9966944
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
CID 44308352

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 118284829) is (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is CCC(CN)CC1C[C@]1(C(=O)O)c1cn(-c2ccccc2)cn1.
What is the InChIKey of (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is AUTWIRMPGHMXAD-WTNGLUPJSA-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-/m1/s1.
What are the key properties of (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
(1R)-2-[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 (1R)-2-[2-(aminomethyl)butyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118284829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).