methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate

C12H14FN3O4 — CID 60850158

IUPACmethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)CNC(=O)CN
InChIInChI=1S/C12H14FN3O4/c1-20-12(19)8-3-2-7(13)4-9(8)16-11(18)6-15-10(17)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyKRXCQJRCUCAMTN-UHFFFAOYSA-N
MW283.26 g/mol
LogP-0.37
Rot. Bonds5

About methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate

methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate (PubChem CID 60850158) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
PubChem CID60850158
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)CNC(=O)CN
InChIInChI=1S/C12H14FN3O4/c1-20-12(19)8-3-2-7(13)4-9(8)16-11(18)6-15-10(17)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyKRXCQJRCUCAMTN-UHFFFAOYSA-N
XLogP-0.37
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
CID 82012104
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672
2-amino-N-(5-fluoro-2-methylphenyl)acetamide
CID 24700155
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
CID 65464443
methyl 2-[(4-aminobenzoyl)amino]-4-fluorobenzoate
CID 43713810
methyl 2-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 4999273
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate (CID 60850158) is methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC(=O)CNC(=O)CN.
What is the InChIKey of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate?
The InChIKey is KRXCQJRCUCAMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-20-12(19)8-3-2-7(13)4-9(8)16-11(18)6-15-10(17)5-14/h2-4H,5-6,14H2,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate?
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate has a molecular weight of 283.26 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 60850158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).