(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid

C16H19N3O5 — CID 16737182

IUPAC(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
SMILESCC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O5/c1-10(20)17-8-14(21)19-9-12(7-13(19)16(23)24)18-15(22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,17,20)(H,18,22)(H,23,24)/t12-,13+/m1/s1
InChIKeyIUYNNZGFAZFAQV-OLZOCXBDSA-N
MW333.34 g/mol
LogP-0.39
Rot. Bonds5

About (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid (PubChem CID 16737182) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
PubChem CID16737182
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid
SMILESCC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O5/c1-10(20)17-8-14(21)19-9-12(7-13(19)16(23)24)18-15(22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,17,20)(H,18,22)(H,23,24)/t12-,13+/m1/s1
InChIKeyIUYNNZGFAZFAQV-OLZOCXBDSA-N
XLogP-0.39
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid (CID 16737182) is (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid is CC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid?
The InChIKey is IUYNNZGFAZFAQV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10(20)17-8-14(21)19-9-12(7-13(19)16(23)24)18-15(22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,17,20)(H,18,22)(H,23,24)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-acetamidoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16737182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).