(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one

C12H21N3O — CID 91109899

IUPAC(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one
SMILES[H]/N=C1/C=CC(N)(C(=O)[C@@H](N)[C@@H](C)CC)CC1
InChIInChI=1S/C12H21N3O/c1-3-8(2)10(14)11(16)12(15)6-4-9(13)5-7-12/h4,6,8,10,13H,3,5,7,14-15H2,1-2H3/b13-9-/t8-,10-,12?/m0/s1
InChIKeyUSBDMYVYRSJRTA-DCCRSXRSSA-N
MW223.32 g/mol
LogP1.00
Rot. Bonds4

About (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one

(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one (PubChem CID 91109899) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one
PubChem CID91109899
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one
SMILES[H]/N=C1/C=CC(N)(C(=O)[C@@H](N)[C@@H](C)CC)CC1
InChIInChI=1S/C12H21N3O/c1-3-8(2)10(14)11(16)12(15)6-4-9(13)5-7-12/h4,6,8,10,13H,3,5,7,14-15H2,1-2H3/b13-9-/t8-,10-,12?/m0/s1
InChIKeyUSBDMYVYRSJRTA-DCCRSXRSSA-N
XLogP1.00
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[6-(Aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one
CID 90741095

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one (CID 91109899) is (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one is [H]/N=C1/C=CC(N)(C(=O)[C@@H](N)[C@@H](C)CC)CC1.
What is the InChIKey of (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one?
The InChIKey is USBDMYVYRSJRTA-DCCRSXRSSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-8(2)10(14)11(16)12(15)6-4-9(13)5-7-12/h4,6,8,10,13H,3,5,7,14-15H2,1-2H3/b13-9-/t8-,10-,12?/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(1-amino-4-iminocyclohex-2-en-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 91109899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).