(2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid

C12H18N2O2 — CID 58437128

IUPAC(2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid
SMILESCc1cn([C@@H](CC2CCCC2)C(=O)O)cn1
InChIInChI=1S/C12H18N2O2/c1-9-7-14(8-13-9)11(12(15)16)6-10-4-2-3-5-10/h7-8,10-11H,2-6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUHWATINUHJCITB-NSHDSACASA-N
MW222.29 g/mol
LogP2.40
Rot. Bonds4

About (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid

(2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid (PubChem CID 58437128) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid
PubChem CID58437128
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid
SMILESCc1cn([C@@H](CC2CCCC2)C(=O)O)cn1
InChIInChI=1S/C12H18N2O2/c1-9-7-14(8-13-9)11(12(15)16)6-10-4-2-3-5-10/h7-8,10-11H,2-6H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUHWATINUHJCITB-NSHDSACASA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid?
The IUPAC name of (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid (CID 58437128) is (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid is Cc1cn([C@@H](CC2CCCC2)C(=O)O)cn1.
What is the InChIKey of (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid?
The InChIKey is UHWATINUHJCITB-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-7-14(8-13-9)11(12(15)16)6-10-4-2-3-5-10/h7-8,10-11H,2-6H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid?
(2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-2-(4-methylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 58437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).