methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate

C11H11F2NO3 — CID 47337377

IUPACmethyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO3/c1-6(11(16)17-2)14-10(15)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyRKICHZSKSNTKIY-LURJTMIESA-N
MW243.21 g/mol
LogP1.26
Rot. Bonds3

About methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate

methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate (PubChem CID 47337377) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
PubChem CID47337377
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namemethyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO3/c1-6(11(16)17-2)14-10(15)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyRKICHZSKSNTKIY-LURJTMIESA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
tert-butyl (2R)-2-[(3-fluoro-5-methylbenzoyl)amino]propanoate
CID 103774608
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
3,5-difluoro-N-(3-methylbutan-2-yl)benzamide
CID 78795162
methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55159256
methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate
CID 107120864
methyl 2-[(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 61499841
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl 2-[(4-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 107015165
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate (CID 47337377) is methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate?
The InChIKey is RKICHZSKSNTKIY-LURJTMIESA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-6(11(16)17-2)14-10(15)7-3-8(12)5-9(13)4-7/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate?
methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate has a molecular weight of 243.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 47337377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).