(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid

C15H19N3O4 — CID 67394288

IUPAC(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)CN)C1
InChIInChI=1S/C15H19N3O4/c1-9-4-2-3-5-11(9)14(20)17-10-6-12(15(21)22)18(8-10)13(19)7-16/h2-5,10,12H,6-8,16H2,1H3,(H,17,20)(H,21,22)/t10-,12+/m1/s1
InChIKeyITBROHKQJIOMHP-PWSUYJOCSA-N
MW305.33 g/mol
LogP-0.26
Rot. Bonds4

About (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 67394288) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID67394288
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)CN)C1
InChIInChI=1S/C15H19N3O4/c1-9-4-2-3-5-11(9)14(20)17-10-6-12(15(21)22)18(8-10)13(19)7-16/h2-5,10,12H,6-8,16H2,1H3,(H,17,20)(H,21,22)/t10-,12+/m1/s1
InChIKeyITBROHKQJIOMHP-PWSUYJOCSA-N
XLogP-0.26
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.26
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-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid (CID 67394288) is (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid is Cc1ccccc1C(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)CN)C1.
What is the InChIKey of (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is ITBROHKQJIOMHP-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-9-4-2-3-5-11(9)14(20)17-10-6-12(15(21)22)18(8-10)13(19)7-16/h2-5,10,12H,6-8,16H2,1H3,(H,17,20)(H,21,22)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67394288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).