3-amino-6,6-dihydroxyhexan-2-one

C6H13NO3 — CID 91613059

IUPAC3-amino-6,6-dihydroxyhexan-2-one
SMILESCC(=O)C(N)CCC(O)O
InChIInChI=1S/C6H13NO3/c1-4(8)5(7)2-3-6(9)10/h5-6,9-10H,2-3,7H2,1H3
InChIKeyFLPFYSFPYXYDNL-UHFFFAOYSA-N
MW147.17 g/mol
LogP-1.01
Rot. Bonds4

About 3-amino-6,6-dihydroxyhexan-2-one

3-amino-6,6-dihydroxyhexan-2-one (PubChem CID 91613059) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 3-amino-6,6-dihydroxyhexan-2-one.

Molecular Properties

Compound Name3-amino-6,6-dihydroxyhexan-2-one
PubChem CID91613059
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name3-amino-6,6-dihydroxyhexan-2-one
SMILESCC(=O)C(N)CCC(O)O
InChIInChI=1S/C6H13NO3/c1-4(8)5(7)2-3-6(9)10/h5-6,9-10H,2-3,7H2,1H3
InChIKeyFLPFYSFPYXYDNL-UHFFFAOYSA-N
XLogP-1.01
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-6-methylheptan-2-one
CID 88561356
(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
3-amino-5,5-dihydroxypentan-2-one
CID 20668323
(3R)-3-aminoheptane-2,6-dione
CID 154592232
3-aminoheptane-2,6-dione;propane
CID 155584486
(3R)-3-amino-5-(methylamino)pentan-2-one
CID 88569461
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
3-aminooctan-2-one;hydrochloride
CID 13478908
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
amino 4-amino-5-oxohexanoate
CID 87413012
(3R)-3-amino-5-(ethylamino)pentan-2-one
CID 89122080

Frequently Asked Questions

What is the IUPAC name of 3-amino-6,6-dihydroxyhexan-2-one?
The IUPAC name of 3-amino-6,6-dihydroxyhexan-2-one (CID 91613059) is 3-amino-6,6-dihydroxyhexan-2-one.
What is the SMILES notation for 3-amino-6,6-dihydroxyhexan-2-one?
The canonical SMILES for 3-amino-6,6-dihydroxyhexan-2-one is CC(=O)C(N)CCC(O)O.
What is the InChIKey of 3-amino-6,6-dihydroxyhexan-2-one?
The InChIKey is FLPFYSFPYXYDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-4(8)5(7)2-3-6(9)10/h5-6,9-10H,2-3,7H2,1H3.
What are the key properties of 3-amino-6,6-dihydroxyhexan-2-one?
3-amino-6,6-dihydroxyhexan-2-one has a molecular weight of 147.17 g/mol, XLogP of -1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,6-dihydroxyhexan-2-one is sourced from PubChem (CID 91613059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).