(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C29H27F3N4O4 — CID 25174711

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc(C)c2)c(C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C29H27F3N4O4/c1-16-4-3-5-19(12-16)21-11-10-20(39-2)14-22(21)26(29(30,31)32)40-25-15-24(35-28(34)36-25)18-8-6-17(7-9-18)13-23(33)27(37)38/h3-12,14-15,23,26H,13,33H2,1-2H3,(H,37,38)(H2,34,35,36)/t23-,26?/m0/s1
InChIKeyBBKJHHHWOGWGHP-ZZHFZYNASA-N
MW552.55 g/mol
LogP5.35
Rot. Bonds9

About (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25174711) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID25174711
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc(C)c2)c(C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
InChIInChI=1S/C29H27F3N4O4/c1-16-4-3-5-19(12-16)21-11-10-20(39-2)14-22(21)26(29(30,31)32)40-25-15-24(35-28(34)36-25)18-8-6-17(7-9-18)13-23(33)27(37)38/h3-12,14-15,23,26H,13,33H2,1-2H3,(H,37,38)(H2,34,35,36)/t23-,26?/m0/s1
InChIKeyBBKJHHHWOGWGHP-ZZHFZYNASA-N
XLogP5.35
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25174711) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(-c2cccc(C)c2)c(C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is BBKJHHHWOGWGHP-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-16-4-3-5-19(12-16)21-11-10-20(39-2)14-22(21)26(29(30,31)32)40-25-15-24(35-28(34)36-25)18-8-6-17(7-9-18)13-23(33)27(37)38/h3-12,14-15,23,26H,13,33H2,1-2H3,(H,37,38)(H2,34,35,36)/t23-,26?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 552.55 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[5-methoxy-2-(3-methylphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25174711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).