(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid

C30H35N3O3 — CID 145098908

IUPAC(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
SMILESCCC1CCC(c2ccc(-c3cnc(-c4ccc(CCC(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)CC1
InChIInChI=1S/C30H35N3O3/c1-3-21-4-9-23(10-5-21)24-13-15-25(16-14-24)27-18-31-29(32-19-27)26-11-6-22(7-12-26)8-17-28(34)33-20(2)30(35)36/h6-7,11-16,18-21,23H,3-5,8-10,17H2,1-2H3,(H,33,34)(H,35,36)/t20-,21?,23?/m1/s1
InChIKeyISWZYNWTKOMASL-HVIUMASTSA-N
MW485.63 g/mol
LogP6.02
Rot. Bonds9

About (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid

(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid (PubChem CID 145098908) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
PubChem CID145098908
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
SMILESCCC1CCC(c2ccc(-c3cnc(-c4ccc(CCC(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)CC1
InChIInChI=1S/C30H35N3O3/c1-3-21-4-9-23(10-5-21)24-13-15-25(16-14-24)27-18-31-29(32-19-27)26-11-6-22(7-12-26)8-17-28(34)33-20(2)30(35)36/h6-7,11-16,18-21,23H,3-5,8-10,17H2,1-2H3,(H,33,34)(H,35,36)/t20-,21?,23?/m1/s1
InChIKeyISWZYNWTKOMASL-HVIUMASTSA-N
XLogP6.02
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid (CID 145098908) is (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid is CCC1CCC(c2ccc(-c3cnc(-c4ccc(CCC(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)CC1.
What is the InChIKey of (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
The InChIKey is ISWZYNWTKOMASL-HVIUMASTSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-21-4-9-23(10-5-21)24-13-15-25(16-14-24)27-18-31-29(32-19-27)26-11-6-22(7-12-26)8-17-28(34)33-20(2)30(35)36/h6-7,11-16,18-21,23H,3-5,8-10,17H2,1-2H3,(H,33,34)(H,35,36)/t20-,21?,23?/m1/s1.
What are the key properties of (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid has a molecular weight of 485.63 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 145098908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).