(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid

C16H19NO3 — CID 95003392

IUPAC(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C16H19NO3/c1-11(2)15(16(18)19)17-10-13-8-9-14(20-13)12-6-4-3-5-7-12/h3-9,11,15,17H,10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyLVRUBXWYTUWCTG-HNNXBMFYSA-N
MW273.33 g/mol
LogP3.15
Rot. Bonds6

About (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid

(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid (PubChem CID 95003392) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
PubChem CID95003392
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2ccccc2)o1)C(=O)O
InChIInChI=1S/C16H19NO3/c1-11(2)15(16(18)19)17-10-13-8-9-14(20-13)12-6-4-3-5-7-12/h3-9,11,15,17H,10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyLVRUBXWYTUWCTG-HNNXBMFYSA-N
XLogP3.15
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]butanoic acid
CID 99124828
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66527400
3-[(5-phenylfuran-2-yl)methylamino]butan-1-ol
CID 111436938
(1R,2R)-1-phenyl-2-[(5-phenylfuran-2-yl)methylamino]propan-1-ol
CID 8621990
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 95003401
2-[(5-phenylfuran-2-yl)methylamino]butan-1-ol;hydrochloride
CID 6463695

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid (CID 95003392) is (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid is CC(C)[C@H](NCc1ccc(-c2ccccc2)o1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
The InChIKey is LVRUBXWYTUWCTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)15(16(18)19)17-10-13-8-9-14(20-13)12-6-4-3-5-7-12/h3-9,11,15,17H,10H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid?
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 95003392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).