(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid

C31H33ClN2O5 — CID 146584219

IUPAC(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)C(=O)NC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33ClN2O5/c1-3-21(17-29(35)36)30(37)33-18-23(16-20-12-14-22(32)15-13-20)34(2)31(38)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,21,23,28H,3,16-19H2,1-2H3,(H,33,37)(H,35,36)/t21-,23-/m1/s1
InChIKeyZYRSDEUNHWPYEA-FYYLOGMGSA-N
MW549.07 g/mol
LogP5.75
Rot. Bonds11

About (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid

(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid (PubChem CID 146584219) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid
PubChem CID146584219
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Name(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)C(=O)NC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33ClN2O5/c1-3-21(17-29(35)36)30(37)33-18-23(16-20-12-14-22(32)15-13-20)34(2)31(38)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,21,23,28H,3,16-19H2,1-2H3,(H,33,37)(H,35,36)/t21-,23-/m1/s1
InChIKeyZYRSDEUNHWPYEA-FYYLOGMGSA-N
XLogP5.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid?
The IUPAC name of (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid (CID 146584219) is (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid is CC[C@H](CC(=O)O)C(=O)NC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid?
The InChIKey is ZYRSDEUNHWPYEA-FYYLOGMGSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-3-21(17-29(35)36)30(37)33-18-23(16-20-12-14-22(32)15-13-20)34(2)31(38)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,21,23,28H,3,16-19H2,1-2H3,(H,33,37)(H,35,36)/t21-,23-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid?
(3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid has a molecular weight of 549.07 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]carbamoyl]pentanoic acid is sourced from PubChem (CID 146584219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).