(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid

C15H25N3O3 — CID 107144043

IUPAC(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(CCC)n1ccnc1)C(=O)O
InChIInChI=1S/C15H25N3O3/c1-3-5-7-13(15(20)21)17-14(19)10-12(6-4-2)18-9-8-16-11-18/h8-9,11-13H,3-7,10H2,1-2H3,(H,17,19)(H,20,21)/t12?,13-/m0/s1
InChIKeyFRBCUMBUHWXFJI-ABLWVSNPSA-N
MW295.38 g/mol
LogP2.37
Rot. Bonds10

About (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid

(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid (PubChem CID 107144043) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
PubChem CID107144043
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)CC(CCC)n1ccnc1)C(=O)O
InChIInChI=1S/C15H25N3O3/c1-3-5-7-13(15(20)21)17-14(19)10-12(6-4-2)18-9-8-16-11-18/h8-9,11-13H,3-7,10H2,1-2H3,(H,17,19)(H,20,21)/t12?,13-/m0/s1
InChIKeyFRBCUMBUHWXFJI-ABLWVSNPSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-imidazol-1-ylhexanoylamino)pentanoic acid
CID 107562893
(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid
CID 107821784
2-(3-imidazol-1-ylhexanoylamino)acetic acid
CID 43354558
N-(1-hydroxy-4-methylpentan-3-yl)-3-imidazol-1-ylhexanamide
CID 106352921
3-imidazol-1-yl-N-propyloctanamide
CID 67900552
(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid
CID 107564539
3-imidazol-1-yl-N-(1H-imidazol-2-yl)hexanamide
CID 63563692
ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate
CID 60706879
2-(3-imidazol-1-ylhexanoylamino)thiophene-3-carboxylic acid
CID 43357509
N-(1-hydroxy-3-methylpentan-3-yl)-3-imidazol-1-ylhexanamide
CID 106166604
3-imidazol-1-yl-N-(1H-pyrazol-5-yl)hexanamide
CID 61393971
(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid
CID 93057045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid (CID 107144043) is (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid is CCCC[C@H](NC(=O)CC(CCC)n1ccnc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid?
The InChIKey is FRBCUMBUHWXFJI-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-3-5-7-13(15(20)21)17-14(19)10-12(6-4-2)18-9-8-16-11-18/h8-9,11-13H,3-7,10H2,1-2H3,(H,17,19)(H,20,21)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid?
(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid is sourced from PubChem (CID 107144043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).