3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid

C18H24F2N2O4 — CID 119208113

IUPAC3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
SMILESCC(C)CCC(=O)NCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H24F2N2O4/c1-12(2)3-6-16(23)21-10-17(24)22(8-7-18(25)26)11-13-4-5-14(19)15(20)9-13/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyQTJMGSCOUNQGGH-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.32
Rot. Bonds10

About 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid (PubChem CID 119208113) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
PubChem CID119208113
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
SMILESCC(C)CCC(=O)NCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H24F2N2O4/c1-12(2)3-6-16(23)21-10-17(24)22(8-7-18(25)26)11-13-4-5-14(19)15(20)9-13/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyQTJMGSCOUNQGGH-UHFFFAOYSA-N
XLogP2.32
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207847
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
N-[(3,4-difluorophenyl)methyl]-N-ethyl-2-(propan-2-ylamino)acetamide
CID 54872580
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid (CID 119208113) is 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid is CC(C)CCC(=O)NCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid?
The InChIKey is QTJMGSCOUNQGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-12(2)3-6-16(23)21-10-17(24)22(8-7-18(25)26)11-13-4-5-14(19)15(20)9-13/h4-5,9,12H,3,6-8,10-11H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid has a molecular weight of 370.40 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 119208113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).