(2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C12H21N3O4 — CID 11990217

IUPAC(2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(2)10(13)11(17)14-6-9(16)15-5-3-4-8(15)12(18)19/h7-8,10H,3-6,13H2,1-2H3,(H,14,17)(H,18,19)/t8-,10-/m0/s1
InChIKeyYTPLVNUZZOBFFC-WPRPVWTQSA-N
MW271.32 g/mol
LogP-0.84
Rot. Bonds5

About (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 11990217) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID11990217
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O4/c1-7(2)10(13)11(17)14-6-9(16)15-5-3-4-8(15)12(18)19/h7-8,10H,3-6,13H2,1-2H3,(H,14,17)(H,18,19)/t8-,10-/m0/s1
InChIKeyYTPLVNUZZOBFFC-WPRPVWTQSA-N
XLogP-0.84
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 11990217) is (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YTPLVNUZZOBFFC-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-7(2)10(13)11(17)14-6-9(16)15-5-3-4-8(15)12(18)19/h7-8,10H,3-6,13H2,1-2H3,(H,14,17)(H,18,19)/t8-,10-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11990217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).