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

C16H27N3O2 — CID 71202590

IUPAC(2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCn1cnc(C2(C(=O)O)C[C@@H]2CCCN)c1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)6-8-19-10-13(18-11-19)16(14(20)21)9-12(16)5-4-7-17/h10-12H,4-9,17H2,1-3H3,(H,20,21)/t12-,16?/m0/s1
InChIKeyOATNNVUVQQXLHN-HKALDPMFSA-N
MW293.41 g/mol
LogP2.40
Rot. Bonds7

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

(2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71202590) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID71202590
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCn1cnc(C2(C(=O)O)C[C@@H]2CCCN)c1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)6-8-19-10-13(18-11-19)16(14(20)21)9-12(16)5-4-7-17/h10-12H,4-9,17H2,1-3H3,(H,20,21)/t12-,16?/m0/s1
InChIKeyOATNNVUVQQXLHN-HKALDPMFSA-N
XLogP2.40
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71202590) is (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is CC(C)(C)CCn1cnc(C2(C(=O)O)C[C@@H]2CCCN)c1.
What is the InChIKey of (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is OATNNVUVQQXLHN-HKALDPMFSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-15(2,3)6-8-19-10-13(18-11-19)16(14(20)21)9-12(16)5-4-7-17/h10-12H,4-9,17H2,1-3H3,(H,20,21)/t12-,16?/m0/s1.
What are the key properties of (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
(2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropyl)-1-[1-(3,3-dimethylbutyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71202590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).