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

C15H20FNO3 — CID 20836852

IUPACpentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-3-4-5-9-20-15(19)11(2)17-14(18)12-7-6-8-13(16)10-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPHQOLRSJNJGUMR-NSHDSACASA-N
MW281.33 g/mol
LogP2.68
Rot. Bonds7

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

pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (PubChem CID 20836852) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
PubChem CID20836852
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namepentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C15H20FNO3/c1-3-4-5-9-20-15(19)11(2)17-14(18)12-7-6-8-13(16)10-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPHQOLRSJNJGUMR-NSHDSACASA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl (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
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
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
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The IUPAC name of pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (CID 20836852) is pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is CCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1.
What is the InChIKey of pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The InChIKey is PHQOLRSJNJGUMR-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-4-5-9-20-15(19)11(2)17-14(18)12-7-6-8-13(16)10-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate has a molecular weight of 281.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 20836852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).