(2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C19H25N3O6 — CID 20834249

IUPAC(2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(CCC(=O)Nc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H25N3O6/c1-12(17(24)22-11-5-8-15(22)19(27)28)20-14(18(25)26)9-10-16(23)21-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,20H,5,8-11H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t12-,14?,15-/m0/s1
InChIKeyWURJETPEVFGNGA-JDLVMGNASA-N
MW391.42 g/mol
LogP0.91
Rot. Bonds9

About (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 20834249) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID20834249
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(CCC(=O)Nc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H25N3O6/c1-12(17(24)22-11-5-8-15(22)19(27)28)20-14(18(25)26)9-10-16(23)21-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,20H,5,8-11H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t12-,14?,15-/m0/s1
InChIKeyWURJETPEVFGNGA-JDLVMGNASA-N
XLogP0.91
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 20834249) is (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(CCC(=O)Nc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WURJETPEVFGNGA-JDLVMGNASA-N. The full InChI is InChI=1S/C19H25N3O6/c1-12(17(24)22-11-5-8-15(22)19(27)28)20-14(18(25)26)9-10-16(23)21-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,20H,5,8-11H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t12-,14?,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-anilino-1-carboxy-4-oxobutyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20834249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).