2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid

C13H19N3O8 — CID 18223477

IUPAC2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C13H19N3O8/c17-9(18)4-7(15-11(21)6-2-1-3-14-6)12(22)16-8(13(23)24)5-10(19)20/h6-8,14H,1-5H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)
InChIKeyILMLVTGTUJPQFP-UHFFFAOYSA-N
MW345.31 g/mol
LogP-2.26
Rot. Bonds9

About 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid

2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid (PubChem CID 18223477) has the molecular formula C13H19N3O8 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
PubChem CID18223477
Molecular FormulaC13H19N3O8
Molecular Weight345.31 g/mol
Exact Mass345.12
IUPAC Name2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)O
InChIInChI=1S/C13H19N3O8/c17-9(18)4-7(15-11(21)6-2-1-3-14-6)12(22)16-8(13(23)24)5-10(19)20/h6-8,14H,1-5H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)
InChIKeyILMLVTGTUJPQFP-UHFFFAOYSA-N
XLogP-2.26
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.31
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
CID 145457571
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
(2S)-2-(pyrrolidine-2-carbonylamino)pentanedioic acid
CID 61159815
(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 51036487
(3S)-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 143102734
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
(2R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 80751621

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid (CID 18223477) is 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1)C(=O)O.
What is the InChIKey of 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid?
The InChIKey is ILMLVTGTUJPQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O8/c17-9(18)4-7(15-11(21)6-2-1-3-14-6)12(22)16-8(13(23)24)5-10(19)20/h6-8,14H,1-5H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24).
What are the key properties of 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid?
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid has a molecular weight of 345.31 g/mol, XLogP of -2.26, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18223477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).