3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid

C29H27N3O5 — CID 90427390

IUPAC3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
SMILESCC(OC(=O)Nc1cncnc1-c1ccc(COC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C29H27N3O5/c1-20(23-10-6-3-7-11-23)37-29(35)32-25-17-30-19-31-27(25)24-14-12-22(13-15-24)18-36-26(28(33)34)16-21-8-4-2-5-9-21/h2-15,17,19-20,26H,16,18H2,1H3,(H,32,35)(H,33,34)
InChIKeySACWWRSDZKRAJF-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.67
Rot. Bonds10

About 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid

3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid (PubChem CID 90427390) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
PubChem CID90427390
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
SMILESCC(OC(=O)Nc1cncnc1-c1ccc(COC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C29H27N3O5/c1-20(23-10-6-3-7-11-23)37-29(35)32-25-17-30-19-31-27(25)24-14-12-22(13-15-24)18-36-26(28(33)34)16-21-8-4-2-5-9-21/h2-15,17,19-20,26H,16,18H2,1H3,(H,32,35)(H,33,34)
InChIKeySACWWRSDZKRAJF-UHFFFAOYSA-N
XLogP5.67
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
CID 90427471
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
CID 90426789
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
CID 86290787
2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
CID 71265581
4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid
CID 172708928
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428287

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid?
The IUPAC name of 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid (CID 90427390) is 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid is CC(OC(=O)Nc1cncnc1-c1ccc(COC(Cc2ccccc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid?
The InChIKey is SACWWRSDZKRAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-20(23-10-6-3-7-11-23)37-29(35)32-25-17-30-19-31-27(25)24-14-12-22(13-15-24)18-36-26(28(33)34)16-21-8-4-2-5-9-21/h2-15,17,19-20,26H,16,18H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid?
3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid has a molecular weight of 497.55 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 90427390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).