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

C11H13FN2O3 — CID 55159256

IUPACmethyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H13FN2O3/c1-6(11(16)17-2)14-10(15)7-3-4-9(13)8(12)5-7/h3-6H,13H2,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyDJAZGSVZRFZRGP-LURJTMIESA-N
MW240.23 g/mol
LogP0.70
Rot. Bonds3

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

methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate (PubChem CID 55159256) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
PubChem CID55159256
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Namemethyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H13FN2O3/c1-6(11(16)17-2)14-10(15)7-3-4-9(13)8(12)5-7/h3-6H,13H2,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyDJAZGSVZRFZRGP-LURJTMIESA-N
XLogP0.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 62680619
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83176506
4-amino-3-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81390616
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
CID 47337377
methyl 2-[(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 61499841
4-amino-N-[(1S)-1-cyclopentylethyl]-3-fluorobenzamide
CID 81389087
4-amino-3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151971
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 62678517
4-amino-3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408321
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate (CID 55159256) is methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate?
The InChIKey is DJAZGSVZRFZRGP-LURJTMIESA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-6(11(16)17-2)14-10(15)7-3-4-9(13)8(12)5-7/h3-6H,13H2,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate?
methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate has a molecular weight of 240.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 55159256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).