Basic information
- CAS
87647-91-4- Standard SMILES
CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CN)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CN)NC1=O- InChIKey
IXGZZCOPHBFCLM-UHFFFAOYSA-N- Molecular formula
- C48H86N14O10
- Average molar mass
- 1,019.3 g/mol
- Monoisotopic mass
- 1,018.665135
Overview
synthetic analog of gramicidin S which contains diaminopropionic acid residues instead of phenylalanine residues
Names & identifiers
- Preferred name
- (4,4'-Diaminopropionic acid)gramicidin S
- IUPAC
- 3,21-bis(aminomethyl)-9,27-bis(3-aminopropyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
- English name
- (4,4'-diaminopropionic acid)gramicidin S
- Molecular formula
- C48H86N14O10
- Molecular weight
- 1019.28424
Names & synonyms
4,4'-Dpa-gramicidin S(4,4'-Diaminopropionic acid)gramicidin S87647-91-4RefChem:69431Gramicidin S, 2-(3-amino-D-alanine)-7-(3-amino-D-alanine)-Gramicidin S, 2-(3-amino-D-alanine)-7-(3-amino-D-alanine)- (9CI)
Database identifiers
- CAS
87647-91-4- PubChem CID
- 174652
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 378 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 14
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,770
Physicochemical properties
- Boiling point
- 1367 · 1367.0±65.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 12.66 · 12.66±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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