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

C30H29N3O5 — CID 90427471

IUPAC4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
SMILESCC(OC(=O)Nc1cncnc1-c1ccc(COC(CC(=O)O)Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H29N3O5/c1-21(24-10-6-3-7-11-24)38-30(36)33-27-18-31-20-32-29(27)25-14-12-23(13-15-25)19-37-26(17-28(34)35)16-22-8-4-2-5-9-22/h2-15,18,20-21,26H,16-17,19H2,1H3,(H,33,36)(H,34,35)
InChIKeyLJNLEVHSVMGQFF-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.06
Rot. Bonds11

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

4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid (PubChem CID 90427471) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
PubChem CID90427471
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
SMILESCC(OC(=O)Nc1cncnc1-c1ccc(COC(CC(=O)O)Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H29N3O5/c1-21(24-10-6-3-7-11-24)38-30(36)33-27-18-31-20-32-29(27)25-14-12-23(13-15-25)19-37-26(17-28(34)35)16-22-8-4-2-5-9-22/h2-15,18,20-21,26H,16-17,19H2,1H3,(H,33,36)(H,34,35)
InChIKeyLJNLEVHSVMGQFF-UHFFFAOYSA-N
XLogP6.06
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid with MolForge

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Related Compounds

3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
CID 90427390
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
CID 90426789
2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
CID 71265581
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
CID 86290787
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid
CID 172708928
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid
CID 90427342
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid?
The IUPAC name of 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid (CID 90427471) is 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid.
What is the SMILES notation for 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid?
The canonical SMILES for 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid is CC(OC(=O)Nc1cncnc1-c1ccc(COC(CC(=O)O)Cc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid?
The InChIKey is LJNLEVHSVMGQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-21(24-10-6-3-7-11-24)38-30(36)33-27-18-31-20-32-29(27)25-14-12-23(13-15-25)19-37-26(17-28(34)35)16-22-8-4-2-5-9-22/h2-15,18,20-21,26H,16-17,19H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid?
4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid has a molecular weight of 511.58 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid is sourced from PubChem (CID 90427471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).