methyl (2S,3R)-3-amino-2-hydroxyhexanoate

C7H15NO3 — CID 56605369

IUPACmethyl (2S,3R)-3-amino-2-hydroxyhexanoate
SMILESCCC[C@@H](N)[C@H](O)C(=O)OC
InChIInChI=1S/C7H15NO3/c1-3-4-5(8)6(9)7(10)11-2/h5-6,9H,3-4,8H2,1-2H3/t5-,6+/m1/s1
InChIKeyGUNNFKQCNGOPIF-RITPCOANSA-N
MW161.20 g/mol
LogP-0.35
Rot. Bonds4

About methyl (2S,3R)-3-amino-2-hydroxyhexanoate

methyl (2S,3R)-3-amino-2-hydroxyhexanoate (PubChem CID 56605369) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is methyl (2S,3R)-3-amino-2-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-amino-2-hydroxyhexanoate
PubChem CID56605369
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Namemethyl (2S,3R)-3-amino-2-hydroxyhexanoate
SMILESCCC[C@@H](N)[C@H](O)C(=O)OC
InChIInChI=1S/C7H15NO3/c1-3-4-5(8)6(9)7(10)11-2/h5-6,9H,3-4,8H2,1-2H3/t5-,6+/m1/s1
InChIKeyGUNNFKQCNGOPIF-RITPCOANSA-N
XLogP-0.35
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-2-hydroxyhexanoate;hydrochloride
CID 90189651
ethane;ethyl 3-amino-2-hydroxyhexanoate
CID 143089421
(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
(2S,3S)-3-amino-N-ethyl-2-hydroxyhexanamide;dihydrochloride
CID 86762425
(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide
CID 23634853
3-amino-2-hydroxy-N-[(2S)-3-methylbutan-2-yl]hexanamide
CID 142118919
methyl (2R,3S)-3-amino-5,5-difluoro-2-hydroxypentanoate;hydrochloride
CID 87591230
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
(1-carbamoylcyclopropyl) 3-amino-2-hydroxyhexanoate;hydrochloride
CID 174567054

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-amino-2-hydroxyhexanoate?
The IUPAC name of methyl (2S,3R)-3-amino-2-hydroxyhexanoate (CID 56605369) is methyl (2S,3R)-3-amino-2-hydroxyhexanoate.
What is the SMILES notation for methyl (2S,3R)-3-amino-2-hydroxyhexanoate?
The canonical SMILES for methyl (2S,3R)-3-amino-2-hydroxyhexanoate is CCC[C@@H](N)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-amino-2-hydroxyhexanoate?
The InChIKey is GUNNFKQCNGOPIF-RITPCOANSA-N. The full InChI is InChI=1S/C7H15NO3/c1-3-4-5(8)6(9)7(10)11-2/h5-6,9H,3-4,8H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,3R)-3-amino-2-hydroxyhexanoate?
methyl (2S,3R)-3-amino-2-hydroxyhexanoate has a molecular weight of 161.20 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-amino-2-hydroxyhexanoate is sourced from PubChem (CID 56605369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).