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

C17H24FNO3 — CID 20836854

IUPACheptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-3-4-5-6-7-11-22-17(21)13(2)19-16(20)14-9-8-10-15(18)12-14/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyWUVGVKZIMFDADA-ZDUSSCGKSA-N
MW309.38 g/mol
LogP3.46
Rot. Bonds9

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

heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (PubChem CID 20836854) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameheptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
PubChem CID20836854
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nameheptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-3-4-5-6-7-11-22-17(21)13(2)19-16(20)14-9-8-10-15(18)12-14/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyWUVGVKZIMFDADA-ZDUSSCGKSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
butyl (2S)-2-benzamidopropanoate
CID 14654754
heptadecyl 3-fluorobenzoate
CID 588123
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The IUPAC name of heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (CID 20836854) is heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is CCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1.
What is the InChIKey of heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The InChIKey is WUVGVKZIMFDADA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-3-4-5-6-7-11-22-17(21)13(2)19-16(20)14-9-8-10-15(18)12-14/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate has a molecular weight of 309.38 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 20836854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).