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

C28H31F3N4O4 — CID 57487013

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(C2(C(Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C28H31F3N4O4/c1-38-20-11-9-19(10-12-20)27(13-3-2-4-14-27)25(28(29,30)31)39-23-16-22(34-26(33)35-23)18-7-5-17(6-8-18)15-21(32)24(36)37/h5-12,16,21,25H,2-4,13-15,32H2,1H3,(H,36,37)(H2,33,34,35)/t21-,25?/m0/s1
InChIKeyZXLCYRRVUNTHRN-BWDMCYIDSA-N
MW544.57 g/mol
LogP4.90
Rot. Bonds9

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

(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 57487013) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID57487013
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCOc1ccc(C2(C(Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)CCCCC2)cc1
InChIInChI=1S/C28H31F3N4O4/c1-38-20-11-9-19(10-12-20)27(13-3-2-4-14-27)25(28(29,30)31)39-23-16-22(34-26(33)35-23)18-7-5-17(6-8-18)15-21(32)24(36)37/h5-12,16,21,25H,2-4,13-15,32H2,1H3,(H,36,37)(H2,33,34,35)/t21-,25?/m0/s1
InChIKeyZXLCYRRVUNTHRN-BWDMCYIDSA-N
XLogP4.90
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.90
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-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 57487013) is (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]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-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is COc1ccc(C2(C(Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)CCCCC2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is ZXLCYRRVUNTHRN-BWDMCYIDSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-38-20-11-9-19(10-12-20)27(13-3-2-4-14-27)25(28(29,30)31)39-23-16-22(34-26(33)35-23)18-7-5-17(6-8-18)15-21(32)24(36)37/h5-12,16,21,25H,2-4,13-15,32H2,1H3,(H,36,37)(H2,33,34,35)/t21-,25?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 544.57 g/mol, XLogP of 4.90, 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-[1-(4-methoxyphenyl)cyclohexyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 57487013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).