propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate

C13H16FNO3 — CID 20836849

IUPACpropyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-3-7-18-13(17)9(2)15-12(16)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyODABWFGUTPHXAT-VIFPVBQESA-N
MW253.27 g/mol
LogP1.90
Rot. Bonds5

About propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate

propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (PubChem CID 20836849) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
PubChem CID20836849
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namepropyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-3-7-18-13(17)9(2)15-12(16)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyODABWFGUTPHXAT-VIFPVBQESA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
propyl 2-benzamidopropanoate
CID 71628004
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The IUPAC name of propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (CID 20836849) is propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is CCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1.
What is the InChIKey of propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The InChIKey is ODABWFGUTPHXAT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-7-18-13(17)9(2)15-12(16)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate has a molecular weight of 253.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 20836849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).