(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C29H28F3N5O3 — CID 57487021

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCN(C)c1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
InChIInChI=1S/C29H28F3N5O3/c1-37(2)22-5-3-4-21(15-22)18-10-12-20(13-11-18)26(29(30,31)32)40-25-16-24(35-28(34)36-25)19-8-6-17(7-9-19)14-23(33)27(38)39/h3-13,15-16,23,26H,14,33H2,1-2H3,(H,38,39)(H2,34,35,36)/t23-,26+/m0/s1
InChIKeyIHTYPNLMTOSLEJ-JYFHCDHNSA-N
MW551.57 g/mol
LogP5.10
Rot. Bonds9

About (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 57487021) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID57487021
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESCN(C)c1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
InChIInChI=1S/C29H28F3N5O3/c1-37(2)22-5-3-4-21(15-22)18-10-12-20(13-11-18)26(29(30,31)32)40-25-16-24(35-28(34)36-25)19-8-6-17(7-9-19)14-23(33)27(38)39/h3-13,15-16,23,26H,14,33H2,1-2H3,(H,38,39)(H2,34,35,36)/t23-,26+/m0/s1
InChIKeyIHTYPNLMTOSLEJ-JYFHCDHNSA-N
XLogP5.10
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.10
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-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 57487021) is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is CN(C)c1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is IHTYPNLMTOSLEJ-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-37(2)22-5-3-4-21(15-22)18-10-12-20(13-11-18)26(29(30,31)32)40-25-16-24(35-28(34)36-25)19-8-6-17(7-9-19)14-23(33)27(38)39/h3-13,15-16,23,26H,14,33H2,1-2H3,(H,38,39)(H2,34,35,36)/t23-,26+/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 551.57 g/mol, XLogP of 5.10, 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-[(1R)-1-[4-[3-(dimethylamino)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 57487021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).