(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid

C20H23N3O3 — CID 131636086

IUPAC(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2)ccc1C1CNNC1
InChIInChI=1S/C20H23N3O3/c1-13-9-15(7-8-17(13)16-11-21-22-12-16)20(26)23-18(10-19(24)25)14-5-3-2-4-6-14/h2-9,16,18,21-22H,10-12H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyHABULBCEVYQUPU-GOSISDBHSA-N
MW353.42 g/mol
LogP2.13
Rot. Bonds6

About (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid

(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 131636086) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID131636086
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2)ccc1C1CNNC1
InChIInChI=1S/C20H23N3O3/c1-13-9-15(7-8-17(13)16-11-21-22-12-16)20(26)23-18(10-19(24)25)14-5-3-2-4-6-14/h2-9,16,18,21-22H,10-12H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyHABULBCEVYQUPU-GOSISDBHSA-N
XLogP2.13
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid (CID 131636086) is (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid is Cc1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2)ccc1C1CNNC1.
What is the InChIKey of (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is HABULBCEVYQUPU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-9-15(7-8-17(13)16-11-21-22-12-16)20(26)23-18(10-19(24)25)14-5-3-2-4-6-14/h2-9,16,18,21-22H,10-12H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid?
(3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-methyl-4-pyrazolidin-4-ylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 131636086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).