methyl (2S)-2,6-diamino-4-fluorohexanoate

C7H15FN2O2 — CID 54085358

IUPACmethyl (2S)-2,6-diamino-4-fluorohexanoate
SMILESCOC(=O)[C@@H](N)CC(F)CCN
InChIInChI=1S/C7H15FN2O2/c1-12-7(11)6(10)4-5(8)2-3-9/h5-6H,2-4,9-10H2,1H3/t5?,6-/m0/s1
InChIKeyMQBKRCSYHSKVRW-GDVGLLTNSA-N
MW178.21 g/mol
LogP-0.44
Rot. Bonds5

About methyl (2S)-2,6-diamino-4-fluorohexanoate

methyl (2S)-2,6-diamino-4-fluorohexanoate (PubChem CID 54085358) has the molecular formula C7H15FN2O2 and a molecular weight of 178.21 g/mol. Its IUPAC name is methyl (2S)-2,6-diamino-4-fluorohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-diamino-4-fluorohexanoate
PubChem CID54085358
Molecular FormulaC7H15FN2O2
Molecular Weight178.21 g/mol
Exact Mass178.11
IUPAC Namemethyl (2S)-2,6-diamino-4-fluorohexanoate
SMILESCOC(=O)[C@@H](N)CC(F)CCN
InChIInChI=1S/C7H15FN2O2/c1-12-7(11)6(10)4-5(8)2-3-9/h5-6H,2-4,9-10H2,1H3/t5?,6-/m0/s1
InChIKeyMQBKRCSYHSKVRW-GDVGLLTNSA-N
XLogP-0.44
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl 4-amino-2-(difluoromethyl)butanoate
CID 105433282
methyl 2-amino-5-fluoropentanoate
CID 81106108
ethane;methyl 2,5-diaminopentanoate
CID 142442335
methyl 2-amino-4-methylpentanoate;phosphoric acid
CID 175229624
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl 2-aminopentanoate
CID 533890
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098
methyl 2-amino-4-methyl-5-(2,3,4,6-tetrafluorophenyl)hexanoate
CID 174512740
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-diamino-4-fluorohexanoate?
The IUPAC name of methyl (2S)-2,6-diamino-4-fluorohexanoate (CID 54085358) is methyl (2S)-2,6-diamino-4-fluorohexanoate.
What is the SMILES notation for methyl (2S)-2,6-diamino-4-fluorohexanoate?
The canonical SMILES for methyl (2S)-2,6-diamino-4-fluorohexanoate is COC(=O)[C@@H](N)CC(F)CCN.
What is the InChIKey of methyl (2S)-2,6-diamino-4-fluorohexanoate?
The InChIKey is MQBKRCSYHSKVRW-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H15FN2O2/c1-12-7(11)6(10)4-5(8)2-3-9/h5-6H,2-4,9-10H2,1H3/t5?,6-/m0/s1.
What are the key properties of methyl (2S)-2,6-diamino-4-fluorohexanoate?
methyl (2S)-2,6-diamino-4-fluorohexanoate has a molecular weight of 178.21 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-diamino-4-fluorohexanoate is sourced from PubChem (CID 54085358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).