(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid

C16H18FNO2S — CID 120510670

IUPAC(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C16H18FNO2S/c1-10(2)15(16(19)20)18-9-13-7-8-14(21-13)11-3-5-12(17)6-4-11/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyZMUVCHKZEPEYCG-HNNXBMFYSA-N
MW307.39 g/mol
LogP3.75
Rot. Bonds6

About (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid

(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120510670) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID120510670
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(-c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C16H18FNO2S/c1-10(2)15(16(19)20)18-9-13-7-8-14(21-13)11-3-5-12(17)6-4-11/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyZMUVCHKZEPEYCG-HNNXBMFYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
CID 120511126
3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122047013
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43214098
2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
CID 84756415
(2S)-3-methyl-N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]butan-2-amine
CID 59978709
(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
N-[(5-phenylthiophen-2-yl)methyl]propan-2-amine
CID 43213873
2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-2-(furan-2-yl)ethanol
CID 111470598
2-methyl-N-[(5-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191795
(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid
CID 120510586
N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-(methylsulfamoyl)-N-propan-2-ylbenzamide
CID 47071534
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid (CID 120510670) is (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1ccc(-c2ccc(F)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is ZMUVCHKZEPEYCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-10(2)15(16(19)20)18-9-13-7-8-14(21-13)11-3-5-12(17)6-4-11/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).