(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid

C18H18FNO4 — CID 717563

IUPAC(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
SMILESCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO4/c1-2-24-15-9-5-12(6-10-15)16(11-17(21)22)20-18(23)13-3-7-14(19)8-4-13/h3-10,16H,2,11H2,1H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeySZJQDUPPRYXDFZ-MRXNPFEDSA-N
MW331.34 g/mol
LogP3.17
Rot. Bonds7

About (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid

(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid (PubChem CID 717563) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
PubChem CID717563
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
SMILESCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO4/c1-2-24-15-9-5-12(6-10-15)16(11-17(21)22)20-18(23)13-3-7-14(19)8-4-13/h3-10,16H,2,11H2,1H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeySZJQDUPPRYXDFZ-MRXNPFEDSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-ethoxybenzamide
CID 110281864
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-ethoxybenzamide
CID 110004555
(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 738792

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid (CID 717563) is (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid is CCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid?
The InChIKey is SZJQDUPPRYXDFZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-2-24-15-9-5-12(6-10-15)16(11-17(21)22)20-18(23)13-3-7-14(19)8-4-13/h3-10,16H,2,11H2,1H3,(H,20,23)(H,21,22)/t16-/m1/s1.
What are the key properties of (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid?
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 717563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).