(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid

C16H17F2NO3 — CID 120510557

IUPAC(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2c(F)cccc2F)o1)C(=O)O
InChIInChI=1S/C16H17F2NO3/c1-9(2)15(16(20)21)19-8-10-6-7-13(22-10)14-11(17)4-3-5-12(14)18/h3-7,9,15,19H,8H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyIUINIDXBHGYQDW-HNNXBMFYSA-N
MW309.31 g/mol
LogP3.42
Rot. Bonds6

About (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid

(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120510557) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID120510557
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2c(F)cccc2F)o1)C(=O)O
InChIInChI=1S/C16H17F2NO3/c1-9(2)15(16(20)21)19-8-10-6-7-13(22-10)14-11(17)4-3-5-12(14)18/h3-7,9,15,19H,8H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyIUINIDXBHGYQDW-HNNXBMFYSA-N
XLogP3.42
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046913
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 146123359
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 62084674
4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 167880385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid (CID 120510557) is (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1ccc(-c2c(F)cccc2F)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is IUINIDXBHGYQDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-9(2)15(16(20)21)19-8-10-6-7-13(22-10)14-11(17)4-3-5-12(14)18/h3-7,9,15,19H,8H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 309.31 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).