methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate

C14H17FN2O4 — CID 78825239

IUPACmethyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-9(6-13(19)21-2)17-12(18)8-16-14(20)10-4-3-5-11(15)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyZEXZKSJOXMTXGD-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.62
Rot. Bonds6

About methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate

methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate (PubChem CID 78825239) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate
PubChem CID78825239
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Namemethyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-9(6-13(19)21-2)17-12(18)8-16-14(20)10-4-3-5-11(15)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyZEXZKSJOXMTXGD-UHFFFAOYSA-N
XLogP0.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
N-[2-(ethylamino)-2-oxoethyl]-3-fluorobenzamide
CID 60636583
3-fluoro-N-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]benzamide
CID 82725712
3-fluoro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]benzamide
CID 78785991
3-fluoro-N-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]benzamide
CID 78802467
3-fluoro-N-[2-[1-(5-methylfuran-2-yl)ethylamino]-2-oxoethyl]benzamide
CID 78836869
3-fluoro-N-[2-(4-hydroxypentylamino)-2-oxoethyl]benzamide
CID 107299544
N-[2-(butylamino)-2-oxoethyl]-3-fluorobenzamide
CID 78784679
methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
CID 119695196
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-3-fluorobenzamide
CID 78829079
2-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533786
methyl 3-benzamidobutanoate
CID 10857046

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate?
The IUPAC name of methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate (CID 78825239) is methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate?
The canonical SMILES for methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate is COC(=O)CC(C)NC(=O)CNC(=O)c1cccc(F)c1.
What is the InChIKey of methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate?
The InChIKey is ZEXZKSJOXMTXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9(6-13(19)21-2)17-12(18)8-16-14(20)10-4-3-5-11(15)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate?
methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate has a molecular weight of 296.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]butanoate is sourced from PubChem (CID 78825239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).