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

C16H18FNO2S — CID 120511126

IUPAC(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1ccc(-c2ccccc2F)s1)C(=O)O
InChIInChI=1S/C16H18FNO2S/c1-10(2)15(16(19)20)18-9-11-7-8-14(21-11)12-5-3-4-6-13(12)17/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyPZPYBEFKNNGMJZ-OAHLLOKOSA-N
MW307.39 g/mol
LogP3.75
Rot. Bonds6

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

(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120511126) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID120511126
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NCc1ccc(-c2ccccc2F)s1)C(=O)O
InChIInChI=1S/C16H18FNO2S/c1-10(2)15(16(19)20)18-9-11-7-8-14(21-11)12-5-3-4-6-13(12)17/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyPZPYBEFKNNGMJZ-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid (CID 120511126) is (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@@H](NCc1ccc(-c2ccccc2F)s1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is PZPYBEFKNNGMJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-10(2)15(16(19)20)18-9-11-7-8-14(21-11)12-5-3-4-6-13(12)17/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid?
(2R)-2-[[5-(2-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 (2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).