methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate

C14H16F2N2O4 — CID 22491961

IUPACmethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)C(C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N2O4/c1-8(14(21)17-7-13(20)22-2)18-12(19)5-9-3-10(15)6-11(16)4-9/h3-4,6,8H,5,7H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyMBIBTIRCYJDCTH-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.30
Rot. Bonds6

About methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate

methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate (PubChem CID 22491961) has the molecular formula C14H16F2N2O4 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
PubChem CID22491961
Molecular FormulaC14H16F2N2O4
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)C(C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N2O4/c1-8(14(21)17-7-13(20)22-2)18-12(19)5-9-3-10(15)6-11(16)4-9/h3-4,6,8H,5,7H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyMBIBTIRCYJDCTH-UHFFFAOYSA-N
XLogP0.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate?
The IUPAC name of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate (CID 22491961) is methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate?
The canonical SMILES for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate is COC(=O)CNC(=O)C(C)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate?
The InChIKey is MBIBTIRCYJDCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4/c1-8(14(21)17-7-13(20)22-2)18-12(19)5-9-3-10(15)6-11(16)4-9/h3-4,6,8H,5,7H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate?
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate has a molecular weight of 314.29 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate is sourced from PubChem (CID 22491961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).