3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid

C23H23N3O4 — CID 142645035

IUPAC3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid
SMILESCOc1nc(OC(C(=O)O)C(N)(c2ccccc2)c2ccccc2)nc2c1CCC2
InChIInChI=1S/C23H23N3O4/c1-29-20-17-13-8-14-18(17)25-22(26-20)30-19(21(27)28)23(24,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,19H,8,13-14,24H2,1H3,(H,27,28)
InChIKeyNAQKEMDYTJCALL-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.71
Rot. Bonds7

About 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid

3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid (PubChem CID 142645035) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid
PubChem CID142645035
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid
SMILESCOc1nc(OC(C(=O)O)C(N)(c2ccccc2)c2ccccc2)nc2c1CCC2
InChIInChI=1S/C23H23N3O4/c1-29-20-17-13-8-14-18(17)25-22(26-20)30-19(21(27)28)23(24,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,19H,8,13-14,24H2,1H3,(H,27,28)
InChIKeyNAQKEMDYTJCALL-UHFFFAOYSA-N
XLogP2.71
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid?
The IUPAC name of 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid (CID 142645035) is 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid.
What is the SMILES notation for 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid?
The canonical SMILES for 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid is COc1nc(OC(C(=O)O)C(N)(c2ccccc2)c2ccccc2)nc2c1CCC2.
What is the InChIKey of 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid?
The InChIKey is NAQKEMDYTJCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-20-17-13-8-14-18(17)25-22(26-20)30-19(21(27)28)23(24,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,19H,8,13-14,24H2,1H3,(H,27,28).
What are the key properties of 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid?
3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid is sourced from PubChem (CID 142645035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).