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

C28H25F3N4O4 — CID 68975964

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccccc2)c(C(F)(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)F)c1
InChIInChI=1S/C28H25F3N4O4/c1-38-19-11-12-20(17-5-3-2-4-6-17)21(14-19)28(31,26(29)30)39-24-15-23(34-27(33)35-24)18-9-7-16(8-10-18)13-22(32)25(36)37/h2-12,14-15,22,26H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,28?/m0/s1
InChIKeyLPHTXPNLUAIVPJ-XYXHBKGXSA-N
MW538.53 g/mol
LogP4.82
Rot. Bonds10

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

(2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 68975964) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID68975964
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccccc2)c(C(F)(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)F)c1
InChIInChI=1S/C28H25F3N4O4/c1-38-19-11-12-20(17-5-3-2-4-6-17)21(14-19)28(31,26(29)30)39-24-15-23(34-27(33)35-24)18-9-7-16(8-10-18)13-22(32)25(36)37/h2-12,14-15,22,26H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,28?/m0/s1
InChIKeyLPHTXPNLUAIVPJ-XYXHBKGXSA-N
XLogP4.82
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.82
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-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 68975964) is (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(-c2ccccc2)c(C(F)(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)F)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is LPHTXPNLUAIVPJ-XYXHBKGXSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-38-19-11-12-20(17-5-3-2-4-6-17)21(14-19)28(31,26(29)30)39-24-15-23(34-27(33)35-24)18-9-7-16(8-10-18)13-22(32)25(36)37/h2-12,14-15,22,26H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,28?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 538.53 g/mol, XLogP of 4.82, 10 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-[1,2,2-trifluoro-1-(5-methoxy-2-phenylphenyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).