methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate

C14H19FN2O3 — CID 82012104

IUPACmethyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)CCC(C)CN
InChIInChI=1S/C14H19FN2O3/c1-9(8-16)3-6-13(18)17-12-7-10(15)4-5-11(12)14(19)20-2/h4-5,7,9H,3,6,8,16H2,1-2H3,(H,17,18)
InChIKeyUGFGVIIQTBRZPC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate

methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate (PubChem CID 82012104) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
PubChem CID82012104
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)CCC(C)CN
InChIInChI=1S/C14H19FN2O3/c1-9(8-16)3-6-13(18)17-12-7-10(15)4-5-11(12)14(19)20-2/h4-5,7,9H,3,6,8,16H2,1-2H3,(H,17,18)
InChIKeyUGFGVIIQTBRZPC-UHFFFAOYSA-N
XLogP1.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(4-fluoro-2-methylphenyl)-4-methylpentanamide
CID 82016801
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
CID 60850158
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672
methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
CID 82011968
2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
CID 82012029
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
CID 60854532
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
4-amino-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 81070633
5-amino-N-(4,5-dimethoxy-2-methylphenyl)-4-methylpentanamide
CID 82012097
5-amino-N-(2-hydroxy-4-methoxyphenyl)-4-methylpentanamide
CID 102695232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate (CID 82012104) is methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC(=O)CCC(C)CN.
What is the InChIKey of methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate?
The InChIKey is UGFGVIIQTBRZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(8-16)3-6-13(18)17-12-7-10(15)4-5-11(12)14(19)20-2/h4-5,7,9H,3,6,8,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate?
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate has a molecular weight of 282.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 82012104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).