methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate

C7H13FN2O3 — CID 20508335

IUPACmethyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate
SMILESCOC(=O)CC(CF)NC(=O)CN
InChIInChI=1S/C7H13FN2O3/c1-13-7(12)2-5(3-8)10-6(11)4-9/h5H,2-4,9H2,1H3,(H,10,11)
InChIKeyVBQYRHABHLSUMA-UHFFFAOYSA-N
MW192.19 g/mol
LogP-1.04
Rot. Bonds5

About methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate

methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate (PubChem CID 20508335) has the molecular formula C7H13FN2O3 and a molecular weight of 192.19 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate
PubChem CID20508335
Molecular FormulaC7H13FN2O3
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate
SMILESCOC(=O)CC(CF)NC(=O)CN
InChIInChI=1S/C7H13FN2O3/c1-13-7(12)2-5(3-8)10-6(11)4-9/h5H,2-4,9H2,1H3,(H,10,11)
InChIKeyVBQYRHABHLSUMA-UHFFFAOYSA-N
XLogP-1.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
2-amino-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65314479
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
methyl (3R)-3-acetamidopentanoate
CID 11446607
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl 4-amino-3-(cyclopropylamino)butanoate
CID 105435205
methyl (3R)-3-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 131853056
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate (CID 20508335) is methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate is COC(=O)CC(CF)NC(=O)CN.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate?
The InChIKey is VBQYRHABHLSUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O3/c1-13-7(12)2-5(3-8)10-6(11)4-9/h5H,2-4,9H2,1H3,(H,10,11).
What are the key properties of methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate?
methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate has a molecular weight of 192.19 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]-4-fluorobutanoate is sourced from PubChem (CID 20508335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).