(6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one

C12H21N3O — CID 156580784

IUPAC(6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one
SMILESCC[C@H](C)CCCCC(=O)c1cnc(N)[nH]1
InChIInChI=1S/C12H21N3O/c1-3-9(2)6-4-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15)/t9-/m0/s1
InChIKeyRLFDCUGEJGZLRC-VIFPVBQESA-N
MW223.32 g/mol
LogP2.78
Rot. Bonds7

About (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one

(6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one (PubChem CID 156580784) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one.

Molecular Properties

Compound Name(6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one
PubChem CID156580784
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one
SMILESCC[C@H](C)CCCCC(=O)c1cnc(N)[nH]1
InChIInChI=1S/C12H21N3O/c1-3-9(2)6-4-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15)/t9-/m0/s1
InChIKeyRLFDCUGEJGZLRC-VIFPVBQESA-N
XLogP2.78
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one?
The IUPAC name of (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one (CID 156580784) is (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one.
What is the SMILES notation for (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one?
The canonical SMILES for (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one is CC[C@H](C)CCCCC(=O)c1cnc(N)[nH]1.
What is the InChIKey of (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one?
The InChIKey is RLFDCUGEJGZLRC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-9(2)6-4-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15)/t9-/m0/s1.
What are the key properties of (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one?
(6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one has a molecular weight of 223.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(2-amino-1H-imidazol-5-yl)-6-methyloctan-1-one is sourced from PubChem (CID 156580784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).