(3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid

C18H19FN2O3 — CID 167763402

IUPAC(3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid
SMILESCN(C)c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c(F)c1
InChIInChI=1S/C18H19FN2O3/c1-21(2)13-8-9-14(15(19)10-13)18(24)20-16(11-17(22)23)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyDGWCGTCWVNSHFJ-INIZCTEOSA-N
MW330.36 g/mol
LogP2.84
Rot. Bonds6

About (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid

(3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 167763402) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid
PubChem CID167763402
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name(3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid
SMILESCN(C)c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c(F)c1
InChIInChI=1S/C18H19FN2O3/c1-21(2)13-8-9-14(15(19)10-13)18(24)20-16(11-17(22)23)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyDGWCGTCWVNSHFJ-INIZCTEOSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(dimethylamino)-2-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 97340412
4-(dimethylamino)-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 84592943
3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
CID 16771773
4-(dimethylamino)-2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 97340290
N-(2-chloro-1-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114300235
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 3315693
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
[(2R)-2-[(2-fluorobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937649

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid (CID 167763402) is (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid is CN(C)c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c(F)c1.
What is the InChIKey of (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DGWCGTCWVNSHFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-21(2)13-8-9-14(15(19)10-13)18(24)20-16(11-17(22)23)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 330.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(dimethylamino)-2-fluorobenzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 167763402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).