Basic information
- CAS
83437-32-5- Standard SMILES
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(O)CCC(=O)O- InChIKey
QTSAHVCUJWDFEQ-NDQFZYFBSA-N- Molecular formula
- C16H23N5O6
- Average molar mass
- 381.38 g/mol
- Monoisotopic mass
- 381.16483347
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Hydroxy-4-carboxybutyrylhistidylprolinamide
- IUPAC
- 5-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-hydroxy-5-oxopentanoic acid
- English name
- 2-hydroxy-4-carboxybutyrylhistidylprolinamide
- Molecular formula
- C16H23N5O6
- Molecular weight
- 381.38
Names & synonyms
DN-Cooh2-Hydroxy-4-carboxybutyrylhistidylprolinamide83437-32-52-Hydroxy-4-carboxybutyryl-his-pro-NH2L-Prolinamide, N-(4-carboxy-2-hydroxy-1-oxobutyl)-L-histidyl-RefChem:87416DTXSID8010034314,5-Dihydroxy-5-{[(2S)-1-{(2S)-2-[hydroxy(imino)methyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]imino}pentanoic acid4,5-Dihydroxy-5-{[1-{2-[hydroxy(imino)methyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]imino}pentanoic acid
Database identifiers
- CAS
83437-32-5- PubChem CID
- 196249
- DTXSID
DTXSID801003431
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 586
Physicochemical properties
- Boiling point
- 968.765 · 968.765±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.469 · 1.469±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.469 · 4.469±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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