(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C14H21N3O5 — CID 70536870

IUPAC(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C14H21N3O5/c1-8(15-11(19)9-4-5-10(18)16-9)12(20)17-7-3-6-14(17,2)13(21)22/h8-9H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,21,22)/t8-,9-,14-/m0/s1
InChIKeyFGBWSCXRWUYOOD-FZNYLWTLSA-N
MW311.34 g/mol
LogP-0.76
Rot. Bonds4

About (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70536870) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70536870
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C14H21N3O5/c1-8(15-11(19)9-4-5-10(18)16-9)12(20)17-7-3-6-14(17,2)13(21)22/h8-9H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,21,22)/t8-,9-,14-/m0/s1
InChIKeyFGBWSCXRWUYOOD-FZNYLWTLSA-N
XLogP-0.76
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70536870) is (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FGBWSCXRWUYOOD-FZNYLWTLSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-8(15-11(19)9-4-5-10(18)16-9)12(20)17-7-3-6-14(17,2)13(21)22/h8-9H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,21,22)/t8-,9-,14-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70536870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).