(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C13H21N3O5 — CID 5496751

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-7(14-9(3)17)12(19)16-6-4-5-10(16)11(18)15-8(2)13(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t7-,8-,10-/m0/s1
InChIKeyNRNPJYOYEPGNCJ-NRPADANISA-N
MW299.33 g/mol
LogP-0.91
Rot. Bonds5

About (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 5496751) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID5496751
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-7(14-9(3)17)12(19)16-6-4-5-10(16)11(18)15-8(2)13(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t7-,8-,10-/m0/s1
InChIKeyNRNPJYOYEPGNCJ-NRPADANISA-N
XLogP-0.91
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 5496751) is (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NRNPJYOYEPGNCJ-NRPADANISA-N. The full InChI is InChI=1S/C13H21N3O5/c1-7(14-9(3)17)12(19)16-6-4-5-10(16)11(18)15-8(2)13(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t7-,8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 5496751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).