methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate

C16H21FN2O5 — CID 124883252

IUPACmethyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate
SMILESCOC(=O)[C@H](CNC(=O)CCCNC(=O)c1ccc(F)cc1)OC
InChIInChI=1S/C16H21FN2O5/c1-23-13(16(22)24-2)10-19-14(20)4-3-9-18-15(21)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyLSMALFOOWYSYLA-ZDUSSCGKSA-N
MW340.35 g/mol
LogP0.64
Rot. Bonds9

About methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate

methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate (PubChem CID 124883252) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate
PubChem CID124883252
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Namemethyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate
SMILESCOC(=O)[C@H](CNC(=O)CCCNC(=O)c1ccc(F)cc1)OC
InChIInChI=1S/C16H21FN2O5/c1-23-13(16(22)24-2)10-19-14(20)4-3-9-18-15(21)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyLSMALFOOWYSYLA-ZDUSSCGKSA-N
XLogP0.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate with MolForge

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Related Compounds

N-[2-(4-aminobutanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299566
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299548
N-[4-[2-(4-aminophenyl)ethylamino]-4-oxobutyl]-4-fluorobenzamide
CID 119548004
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
N-(2-aminooxyethyl)-4-fluorobenzamide
CID 39239976
5-(4-fluorophenyl)-N-(3-methoxypropyl)-5-oxopentanamide
CID 110298068
4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]butanamide
CID 119343022
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
4-fluoro-N-[4-[[2-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]benzamide
CID 110908778
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
CID 119237285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate?
The IUPAC name of methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate (CID 124883252) is methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate?
The canonical SMILES for methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate is COC(=O)[C@H](CNC(=O)CCCNC(=O)c1ccc(F)cc1)OC.
What is the InChIKey of methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate?
The InChIKey is LSMALFOOWYSYLA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-23-13(16(22)24-2)10-19-14(20)4-3-9-18-15(21)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate?
methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate has a molecular weight of 340.35 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-methoxypropanoate is sourced from PubChem (CID 124883252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).