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

C11H12FNO3 — CID 22212275

IUPACmethyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C11H12FNO3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyPDVYKTYSCACORC-ZETCQYMHSA-N
MW225.22 g/mol
LogP1.12
Rot. Bonds3

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

methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (PubChem CID 22212275) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
PubChem CID22212275
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C11H12FNO3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyPDVYKTYSCACORC-ZETCQYMHSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hippuric Acid
CID 464
2-Methylhippuric Acid
CID 91637
N-Benzoylaspartic acid
CID 95664
N-Propylbenzamide
CID 25354
N-benzoylglycinate
CID 4402710
N-(2-Iodobenzoyl)glycine
CID 8614
Methyl hippurate
CID 14566
Amylase
CID 71475145
Iodohippurate Sodium
CID 23689317
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
3-Methylhippuric Acid
CID 99223

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (CID 22212275) is methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cccc(F)c1.
What is the InChIKey of methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The InChIKey is PDVYKTYSCACORC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
methyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate has a molecular weight of 225.22 g/mol, XLogP of 1.12, 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-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 22212275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).