2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid

C17H16FN3O4 — CID 164527255

IUPAC2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
SMILESNC(=O)c1ccccc1-c1cc(F)cc(C(=O)NCC(N)C(=O)O)c1
InChIInChI=1S/C17H16FN3O4/c18-11-6-9(12-3-1-2-4-13(12)15(20)22)5-10(7-11)16(23)21-8-14(19)17(24)25/h1-7,14H,8,19H2,(H2,20,22)(H,21,23)(H,24,25)
InChIKeyQRVDRCUAKAZDBI-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.73
Rot. Bonds6

About 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid

2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527255) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527255
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
SMILESNC(=O)c1ccccc1-c1cc(F)cc(C(=O)NCC(N)C(=O)O)c1
InChIInChI=1S/C17H16FN3O4/c18-11-6-9(12-3-1-2-4-13(12)15(20)22)5-10(7-11)16(23)21-8-14(19)17(24)25/h1-7,14H,8,19H2,(H2,20,22)(H,21,23)(H,24,25)
InChIKeyQRVDRCUAKAZDBI-UHFFFAOYSA-N
XLogP0.73
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
ethyl (2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164527000
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
(2R)-2-amino-3-[[3-fluoro-5-(1-methylcyclopropyl)benzoyl]amino]propanoic acid
CID 164527590
methyl 2-amino-3-[[3-(2-ethylfuran-3-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117372
benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526873
(2R)-2-amino-3-[[3-fluoro-5-[4-(methoxymethyl)-1-methylpyrazol-3-yl]benzoyl]amino]propanoic acid
CID 164527223
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
3-(2-carbamoylphenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
CID 152621995
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CID 7897282

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid (CID 164527255) is 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid is NC(=O)c1ccccc1-c1cc(F)cc(C(=O)NCC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is QRVDRCUAKAZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c18-11-6-9(12-3-1-2-4-13(12)15(20)22)5-10(7-11)16(23)21-8-14(19)17(24)25/h1-7,14H,8,19H2,(H2,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid?
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 345.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).