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

C26H23N3O3 — CID 11743147

IUPAC(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C26H23N3O3/c30-26(31)24(15-19-7-3-1-4-8-19)29-25-16-23(27-18-28-25)21-11-13-22(14-12-21)32-17-20-9-5-2-6-10-20/h1-14,16,18,24H,15,17H2,(H,30,31)(H,27,28,29)/t24-/m0/s1
InChIKeyRRYFPNITZGCUPZ-DEOSSOPVSA-N
MW425.49 g/mol
LogP4.83
Rot. Bonds9

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

(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 11743147) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID11743147
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C26H23N3O3/c30-26(31)24(15-19-7-3-1-4-8-19)29-25-16-23(27-18-28-25)21-11-13-22(14-12-21)32-17-20-9-5-2-6-10-20/h1-14,16,18,24H,15,17H2,(H,30,31)(H,27,28,29)/t24-/m0/s1
InChIKeyRRYFPNITZGCUPZ-DEOSSOPVSA-N
XLogP4.83
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid (CID 11743147) is (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1.
What is the InChIKey of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is RRYFPNITZGCUPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-26(31)24(15-19-7-3-1-4-8-19)29-25-16-23(27-18-28-25)21-11-13-22(14-12-21)32-17-20-9-5-2-6-10-20/h1-14,16,18,24H,15,17H2,(H,30,31)(H,27,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11743147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).