methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate

C14H19FN2O3 — CID 43703145

IUPACmethyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
SMILESCCC(C)C(N)C(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-4-8(2)12(16)13(18)17-11-7-9(14(19)20-3)5-6-10(11)15/h5-8,12H,4,16H2,1-3H3,(H,17,18)
InChIKeyTYEJSXPTAHPBIQ-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate

methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate (PubChem CID 43703145) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
PubChem CID43703145
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
SMILESCCC(C)C(N)C(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C14H19FN2O3/c1-4-8(2)12(16)13(18)17-11-7-9(14(19)20-3)5-6-10(11)15/h5-8,12H,4,16H2,1-3H3,(H,17,18)
InChIKeyTYEJSXPTAHPBIQ-UHFFFAOYSA-N
XLogP1.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpentanamide
CID 43708238
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
CID 119702256
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
N-(3-acetamido-4-fluorophenyl)-2-amino-3-methylpentanamide;hydrochloride
CID 119702845
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3-methylpentanamide;hydrochloride
CID 119812881

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate (CID 43703145) is methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate is CCC(C)C(N)C(=O)Nc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate?
The InChIKey is TYEJSXPTAHPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-8(2)12(16)13(18)17-11-7-9(14(19)20-3)5-6-10(11)15/h5-8,12H,4,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate?
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate has a molecular weight of 282.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 43703145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).