(3S)-3-amino-6-(aminomethoxy)hexan-2-one

C7H16N2O2 — CID 174311583

IUPAC(3S)-3-amino-6-(aminomethoxy)hexan-2-one
SMILESCC(=O)[C@@H](N)CCCOCN
InChIInChI=1S/C7H16N2O2/c1-6(10)7(9)3-2-4-11-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1
InChIKeyDZFFSELDBMHBQF-ZETCQYMHSA-N
MW160.22 g/mol
LogP-0.38
Rot. Bonds6

About (3S)-3-amino-6-(aminomethoxy)hexan-2-one

(3S)-3-amino-6-(aminomethoxy)hexan-2-one (PubChem CID 174311583) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (3S)-3-amino-6-(aminomethoxy)hexan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-(aminomethoxy)hexan-2-one
PubChem CID174311583
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Name(3S)-3-amino-6-(aminomethoxy)hexan-2-one
SMILESCC(=O)[C@@H](N)CCCOCN
InChIInChI=1S/C7H16N2O2/c1-6(10)7(9)3-2-4-11-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1
InChIKeyDZFFSELDBMHBQF-ZETCQYMHSA-N
XLogP-0.38
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-amino-6-(aminomethoxy)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
2-amino-5-(2-oxopropoxy)pentanoic acid
CID 88585596
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
3-aminooctan-2-one;hydrochloride
CID 13478908
2-amino-5-methoxypentanoic acid
CID 18361135
(3R)-3-aminoheptane-2,6-dione
CID 154592232
(3S)-3-amino-6-methylheptan-2-one
CID 88561356
3-amino-6,6-dihydroxyhexan-2-one
CID 91613059
acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid
CID 22794530
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
(3S)-3-aminoundecane-2,9-dione
CID 148839673
(4-amino-5-oxohexyl)urea;ethane
CID 145237808

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-(aminomethoxy)hexan-2-one?
The IUPAC name of (3S)-3-amino-6-(aminomethoxy)hexan-2-one (CID 174311583) is (3S)-3-amino-6-(aminomethoxy)hexan-2-one.
What is the SMILES notation for (3S)-3-amino-6-(aminomethoxy)hexan-2-one?
The canonical SMILES for (3S)-3-amino-6-(aminomethoxy)hexan-2-one is CC(=O)[C@@H](N)CCCOCN.
What is the InChIKey of (3S)-3-amino-6-(aminomethoxy)hexan-2-one?
The InChIKey is DZFFSELDBMHBQF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-6(10)7(9)3-2-4-11-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-amino-6-(aminomethoxy)hexan-2-one?
(3S)-3-amino-6-(aminomethoxy)hexan-2-one has a molecular weight of 160.22 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-(aminomethoxy)hexan-2-one is sourced from PubChem (CID 174311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).