(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate

C18H17FNO5- — CID 6926618

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
SMILESCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C18H18FNO5/c1-24-15-8-7-11(9-16(15)25-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19/h3-9,14H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t14-/m0/s1
InChIKeyGFWREHQIMVQCLQ-AWEZNQCLSA-M
MW346.33 g/mol
LogP1.45
Rot. Bonds7

About (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate

(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate (PubChem CID 6926618) has the molecular formula C18H17FNO5- and a molecular weight of 346.33 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
PubChem CID6926618
Molecular FormulaC18H17FNO5-
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
SMILESCOc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C18H18FNO5/c1-24-15-8-7-11(9-16(15)25-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19/h3-9,14H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t14-/m0/s1
InChIKeyGFWREHQIMVQCLQ-AWEZNQCLSA-M
XLogP1.45
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
CID 7291212
(3S)-3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6943067
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 90613273
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate
CID 26068326
2-chloro-N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]benzamide
CID 171987202
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate (CID 6926618) is (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate is COc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate?
The InChIKey is GFWREHQIMVQCLQ-AWEZNQCLSA-M. The full InChI is InChI=1S/C18H18FNO5/c1-24-15-8-7-11(9-16(15)25-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19/h3-9,14H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t14-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate?
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate has a molecular weight of 346.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 6926618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).