(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

C18H18FNO4 — CID 20586634

IUPAC(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H18FNO4/c1-20(18(23)24-12-14-5-3-2-4-6-14)16(17(21)22)11-13-7-9-15(19)10-8-13/h2-10,16H,11-12H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyYIZBFJZXFPSCQO-MRXNPFEDSA-N
MW331.34 g/mol
LogP3.09
Rot. Bonds6

About (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 20586634) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID20586634
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C18H18FNO4/c1-20(18(23)24-12-14-5-3-2-4-6-14)16(17(21)22)11-13-7-9-15(19)10-8-13/h2-10,16H,11-12H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyYIZBFJZXFPSCQO-MRXNPFEDSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 20586634) is (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)[C@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is YIZBFJZXFPSCQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-20(18(23)24-12-14-5-3-2-4-6-14)16(17(21)22)11-13-7-9-15(19)10-8-13/h2-10,16H,11-12H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 20586634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).