2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid

C22H23N3O6 — CID 19753782

IUPAC2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESO=C(NCC(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H23N3O6/c26-19(15-23-20(27)17-10-5-2-6-11-17)24-12-7-13-25(24)22(30)31-18(21(28)29)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,23,27)(H,28,29)
InChIKeyXFQSAHWHSLKCBJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.70
Rot. Bonds7

About 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid

2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid (PubChem CID 19753782) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
PubChem CID19753782
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESO=C(NCC(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C22H23N3O6/c26-19(15-23-20(27)17-10-5-2-6-11-17)24-12-7-13-25(24)22(30)31-18(21(28)29)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,23,27)(H,28,29)
InChIKeyXFQSAHWHSLKCBJ-UHFFFAOYSA-N
XLogP1.70
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2-acetyldiazinane-1-carbonyl)oxy-3-phenylpropanoic acid
CID 18638843
2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 19753824
2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 57136439
N-[2-oxo-2-[[2-oxo-2-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethyl]amino]ethyl]benzamide
CID 3862367
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
N-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]benzamide
CID 47066258
phenyl 4-(2-benzamidoacetyl)piperazine-1-carboxylate
CID 110803551
N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 110807717
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
N-[2-[[2-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3363983
(2S)-2-(4-aminopiperidine-1-carbonyl)oxy-3-phenylpropanoic acid
CID 70049553
N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108544969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid (CID 19753782) is 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid is O=C(NCC(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The InChIKey is XFQSAHWHSLKCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c26-19(15-23-20(27)17-10-5-2-6-11-17)24-12-7-13-25(24)22(30)31-18(21(28)29)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,23,27)(H,28,29).
What are the key properties of 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid has a molecular weight of 425.44 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzamidoacetyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 19753782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).