(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid

C16H17FN4O4 — CID 59601425

IUPAC(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O
InChIInChI=1S/C16H17FN4O4/c1-9(6-14(23)24)20-13(22)8-21-15(19-7-12(18)16(21)25)10-2-4-11(17)5-3-10/h2-5,7,9H,6,8,18H2,1H3,(H,20,22)(H,23,24)/t9-/m1/s1
InChIKeyJJTBNUYREYZGGN-SECBINFHSA-N
MW348.33 g/mol
LogP0.61
Rot. Bonds6

About (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid

(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid (PubChem CID 59601425) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid
PubChem CID59601425
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O
InChIInChI=1S/C16H17FN4O4/c1-9(6-14(23)24)20-13(22)8-21-15(19-7-12(18)16(21)25)10-2-4-11(17)5-3-10/h2-5,7,9H,6,8,18H2,1H3,(H,20,22)(H,23,24)/t9-/m1/s1
InChIKeyJJTBNUYREYZGGN-SECBINFHSA-N
XLogP0.61
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium
CID 59601424
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
CID 19390780
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl]acetamide
CID 10343847
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride
CID 23073095
S-methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamothioate
CID 10435585
4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 139926225
pyridin-4-ylmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10347501
3-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]butanoic acid
CID 119221288
(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 58753428
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid (CID 59601425) is (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O.
What is the InChIKey of (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid?
The InChIKey is JJTBNUYREYZGGN-SECBINFHSA-N. The full InChI is InChI=1S/C16H17FN4O4/c1-9(6-14(23)24)20-13(22)8-21-15(19-7-12(18)16(21)25)10-2-4-11(17)5-3-10/h2-5,7,9H,6,8,18H2,1H3,(H,20,22)(H,23,24)/t9-/m1/s1.
What are the key properties of (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid?
(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 348.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 59601425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).