(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid

C15H17FN4O3 — CID 174555955

IUPAC(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OCCF)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C15H17FN4O3/c16-5-6-23-13-8-12(19-15(18)20-13)10-3-1-9(2-4-10)7-11(17)14(21)22/h1-4,8,11H,5-7,17H2,(H,21,22)(H2,18,19,20)/t11-/m0/s1
InChIKeyDNFWZHHQFJTZBF-NSHDSACASA-N
MW320.32 g/mol
LogP1.03
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 174555955) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID174555955
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid
SMILESNc1nc(OCCF)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C15H17FN4O3/c16-5-6-23-13-8-12(19-15(18)20-13)10-3-1-9(2-4-10)7-11(17)14(21)22/h1-4,8,11H,5-7,17H2,(H,21,22)(H2,18,19,20)/t11-/m0/s1
InChIKeyDNFWZHHQFJTZBF-NSHDSACASA-N
XLogP1.03
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid
CID 25174707
(2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 25174708
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-[4-[2-amino-6-[(3E,5E)-3-ethenyl-1,1,1,6-tetrafluorohepta-3,5-dien-2-yl]oxypyrimidin-4-yl]phenyl]propanoic acid
CID 162599913
(2R)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 124560380
(3S)-4-[4-[2-amino-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]phenyl]-3-methylbutan-2-one
CID 59565030
2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-(2-thiophen-3-ylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 66742490
(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid
CID 57487024
2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 44610919
(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 23633974
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(furan-2-yl)-3-methoxyphenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
CID 25026696
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate
CID 157197855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid (CID 174555955) is (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OCCF)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is DNFWZHHQFJTZBF-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN4O3/c16-5-6-23-13-8-12(19-15(18)20-13)10-3-1-9(2-4-10)7-11(17)14(21)22/h1-4,8,11H,5-7,17H2,(H,21,22)(H2,18,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-(2-fluoroethoxy)pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 174555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).