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

C32H34N4O5 — CID 10415261

IUPAC(2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(OCCN2CCOCC2)c1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C32H34N4O5/c37-32(38)30(20-25-7-4-8-28(19-25)40-18-15-36-13-16-39-17-14-36)35-31-21-29(33-23-34-31)26-9-11-27(12-10-26)41-22-24-5-2-1-3-6-24/h1-12,19,21,23,30H,13-18,20,22H2,(H,37,38)(H,33,34,35)/t30-/m0/s1
InChIKeyRGQRBJNDTRNIPO-PMERELPUSA-N
MW554.65 g/mol
LogP4.54
Rot. Bonds13

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

(2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10415261) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID10415261
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name(2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(OCCN2CCOCC2)c1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1
InChIInChI=1S/C32H34N4O5/c37-32(38)30(20-25-7-4-8-28(19-25)40-18-15-36-13-16-39-17-14-36)35-31-21-29(33-23-34-31)26-9-11-27(12-10-26)41-22-24-5-2-1-3-6-24/h1-12,19,21,23,30H,13-18,20,22H2,(H,37,38)(H,33,34,35)/t30-/m0/s1
InChIKeyRGQRBJNDTRNIPO-PMERELPUSA-N
XLogP4.54
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid (CID 10415261) is (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid is O=C(O)[C@H](Cc1cccc(OCCN2CCOCC2)c1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1.
What is the InChIKey of (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is RGQRBJNDTRNIPO-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N4O5/c37-32(38)30(20-25-7-4-8-28(19-25)40-18-15-36-13-16-39-17-14-36)35-31-21-29(33-23-34-31)26-9-11-27(12-10-26)41-22-24-5-2-1-3-6-24/h1-12,19,21,23,30H,13-18,20,22H2,(H,37,38)(H,33,34,35)/t30-/m0/s1.
What are the key properties of (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 554.65 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(2-morpholin-4-ylethoxy)phenyl]-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10415261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).