2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C11H18N4O5 — CID 145454237

IUPAC2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C11H18N4O5/c12-6(4-8(13)16)11(20)15-3-1-2-7(15)10(19)14-5-9(17)18/h6-7H,1-5,12H2,(H2,13,16)(H,14,19)(H,17,18)/t6-,7-/m0/s1
InChIKeyGKKUBLFXKRDMFC-BQBZGAKWSA-N
MW286.29 g/mol
LogP-2.62
Rot. Bonds6

About 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 145454237) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID145454237
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESNC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C11H18N4O5/c12-6(4-8(13)16)11(20)15-3-1-2-7(15)10(19)14-5-9(17)18/h6-7H,1-5,12H2,(H2,13,16)(H,14,19)(H,17,18)/t6-,7-/m0/s1
InChIKeyGKKUBLFXKRDMFC-BQBZGAKWSA-N
XLogP-2.62
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 145454237) is 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is GKKUBLFXKRDMFC-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H18N4O5/c12-6(4-8(13)16)11(20)15-3-1-2-7(15)10(19)14-5-9(17)18/h6-7H,1-5,12H2,(H2,13,16)(H,14,19)(H,17,18)/t6-,7-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 286.29 g/mol, XLogP of -2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 145454237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).